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Ethyl 4-acetyl-5-anilino-3-methyl-thio-phene-2-carboxyl-ate.

ABSTRACT: In the title compound, C16H17NO3S, a thio-phene derivative with amino phenyl, acetyl, methyl and ethyl carboxyl susbtituents attached to a central thio-phene ring, the phenyl and thio-phene rings form a dihedral angle of 36.92?(9)?Å. The mol-ecular conformation is stabilized by an intra-molecular N-H?O hydrogen bond, which forms an S(6) ring motif.

PROVIDER: S-EPMC3772481 | BioStudies | 2013-01-01T00:00:00Z

REPOSITORIES: biostudies

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Ethyl 3-amino-5-anilino-4-cyano-thio-phene-2-carboxyl-ate.

Project description:In the title compound, C14H13N3O2S, the dihedral angle between the thio-phene and phenyl rings is 24.95?(8)°. The mol-ecular structure is consolidated by intra-molecular N-H?O and C-H?S inter-actions. The crystal structure features N-H?N and N-H?O hydrogen bonds forming centrosymmetric R 2 (2)(12) dimers, which are linked into a two-dimensional network parallel to (011) with an S(6)R 2 (2) S(6) motif. In addition, ?-? stacking inter-actions [centroid-centroid distance = 3.7013?(12)?Å] occur between the thio-phene and phenyl rings of adjacent mol-ecules.

2013-01-01 | S-EPMC3793747 | BioStudies

(E)-Ethyl 2-anilino-5-[3-(dimethyl-amino)-acrylo-yl]-4-phenyl-thio-phene-3-carboxyl-ate.

Project description:In the title compound, C24H24N2O3S, the phenyl rings form dihedral angles of 55.65?(11) and 79.60?(11)° with the plane of the thio-phene ring. The mol-ecular conformation is stabilized by an intra-molecular N-H?O hydrogen bond, generating an S(6) ring motif. In the crystal, centrosymmetrically related mol-ecules are linked into dimers by two pairs of C-H?O inter-actions.

2013-01-01 | S-EPMC3588423 | BioStudies

2-(2-Nitro-anilino)-5,6,7,8-tetra-hydro-4H-cyclo-hepta-[b]thio-phene-3-carbonitrile.

Project description:The title compound, C(16)H(15)N(3)O(2)S, was synthesized by the reaction of 2-amino-5,6,7,8-tetra-hydro-4H-cyclo-hepta-[b]thio-phene-3-carbonitrile and o-fluoro-nitro-benzene. The thio-phene and nitro-phenyl rings and amino and carbonitrile groups are coplanar with a maximum deviation of 0.046?(2)?Å and a dihedral angle of 0.92?(6)° between the rings. The cyclo-hepta ring adopts a chair conformation. Intra-molecular N-H?O and C-H?S inter-actions occur. In the crystal, the mol-ecules form layers that are linked by ?-? stacking inter-actions between the thio-phene and benzene rings [centroid-centroid distances = 3.7089?(12) and 3.6170?(12)?Å].

1000-01-01 | S-EPMC2979624 | BioStudies

4-(4-Meth-oxy-phen-yl)naphtho-[2,3-b]thio-phene.

Project description:In the title compound, C(19)H(14)OS, the naphtho-thio-phene moiety is almost planar except for the S atom of the five-membered ring, which is situated 0.047?(6)?Å out of the C(4) plane (with an r.m.s. deviation of fitted atoms = 0.0009?Å). The dihedral angle between the naphtho-thio-phene plane and the attached meth-oxy-phenyl ring is 67.6?(2)°. In the crystal, a C-H?? inter-action is observed between a meth-oxy-phenyl C-H group and the outer benzene ring of the naphtho-thio-phene moiety. The five-membered ring of the naphtho-thio-phene moiety is disordered, with the S and opposite non-fused C atom approximately exchanging positions, with a site-occupancy factors of 0.808?(3) and 0.187?(3).

1000-01-01 | S-EPMC3297925 | BioStudies

Bis(triphenyl-stann-yl) thio-phene-2,5-dicarboxyl-ate.

Project description:Mol-ecules of the title compound, [Sn(2)(C(6)H(5))(6)(C(6)H(2)O(4)S)], lie on inversion centres with the central thio-phene ring disordered equally over two orientations. The carboxyl-ate groups are approximately coplanar with the thio-phene ring [dihedral angle = 4.0?(1)°] and the Sn-O bond distance of 2.058?(4)?Å is comparable to that in related organotin carboxyl-ates.

2009-01-01 | S-EPMC2969381 | BioStudies

6-Phenyl-benzo[d]naphtho-[2,3-b]thio-phene.

Project description:In the title compound, C22H14S, the r.m.s. deviation from the mean plane of the four-fused-ring naphtho-thio-phene unit is 0.056?Å. The dihedral angle between the naphtho-thio-phene plane and the pendant phenyl ring is 67.24?(6)°. In the crystal, weak C-H?? and ?-? stacking [minimum centroid-centroid separation = 3.7466?(10)?Å] inter-actions are observed, which together lead to (010) sheets.

1000-01-01 | S-EPMC3588245 | BioStudies

2-(2-Nitro-anilino)-4,5,6,7-tetra-hydro-benzo[b]thio-phene-3-carbonitrile.

Project description:The title compound, C(15)H(13)N(3)O(2)S, was synthesized by the reaction of 2-amino-5,6,7,8-tetra-hydro-4H-cyclo-hepta-[b]thio-phene-3-carbonitrile and o-fluoro-nitro-benzene. The dihedral angle between the thio-phene and nitro-phenyl rings is 75.15?(2)°. In the crystal, inter-molecular N-H?N and C-H?O inter-actions lead to the formation of a supra-molecular chain extending along the c-axis direction.

1000-01-01 | S-EPMC2983395 | BioStudies

Ethyl 2-(3-phenyl-thio-ureido)-5,6-di-hydro-4H-cyclo-penta-[b]thio-phene-3-carboxyl-ate.

Project description:In the title compound, C(17)H(18)N(2)O(2)S(2), the angle between the mean plane defined by the atoms of the 5,6-dihydro-4H-cyclo-penta-[b]thio-phene moiety (r.m.s. deviation = 0.19?Å) and the phenyl ring is 72.8°(2). The mol-ecular conformation is stabilized by an intra-molecular N-H?O inter-action, which generates an S(6) ring motif. In the crystal, pairs of N-H?S hydrogen bonds link the mol-ecules to form inversion dimers with an R(2) (2)(8) ring motif.

1000-01-01 | S-EPMC3414293 | BioStudies

Ethyl 2-amino-4,5-dimethyl-thio-phene-3-carboxyl-ate.

Project description:In the title compound, C(9)H(13)NO(2)S, the mean planes of thio-phene ring [maximum deviation = 0.0042?(10)?Å] and eth-oxy-carbonyl group [0.0242?(15)?Å] are almost coplanar [dihedral angle between them = 0.68?(11)°]. The H atoms of the two methyl groups attached to the thio-phene ring are each disordered over two orientations with site-occupancy ratios of 0.77?(4):0.23?(4) and 0.84?(4):0.16?(4). An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds into an infinite wave-like chain running parallel to the b-axis direction. The crystal structure also features C-H?? inter-actions.

1000-01-01 | S-EPMC3393923 | BioStudies

Crystal structure of ethyl 5-acetyl-2-{[(di-methyl-amino)-methyl-idene]amino}-4-methyl-thio-phene-3-carboxyl-ate.

Project description:In the title thio-phene derivative, C13H18N2O3S, the dihedral angles between the thio-phene ring and the [(di-methyl-amino)-methyl-idene]amino side chain (r.m.s. deviation = 0.009?Å) and the -CO2 ester group are 3.01?(16) and 59.9?(3)°, respectively. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds generate R 2 (2)(16) loops. The dimers are linked by another weak C-H?O inter-action, forming chains along [001]. In addition, weak C-H?? inter-actions are observed, which link the chains into (001) layers.

2015-01-01 | S-EPMC4647409 | BioStudies

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