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

ABSTRACT: 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⋯π inter-actions.

SUBMITTER: Ghorab MM

PROVIDER: S-EPMC3393923 | biostudies-literature |

REPOSITORIES: biostudies-literature

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(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.

| S-EPMC3588423 | biostudies-literature

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

Project description:In the title compound, C(10)H(13)NO(3)S, prepared in a one-pot reaction, the mol-ecular conformation is stabilized by an intra-molecular N-H?O hydrogen bond. The packing is consolidated by further N-H?O links. The H atoms of two of the methyl groups are disordered over two sets of sites with equal occupancies.

| S-EPMC2961554 | biostudies-literature

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.

| S-EPMC3793747 | biostudies-literature

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⋯π inter-actions are observed, which link the chains into (001) layers.

| S-EPMC4647409 | biostudies-literature

Pyridinium 5-nitro-thio-phene-2-carboxyl-ate.

Project description:The anion of the title compound, C(5)H(6)N(+)·C(5)H(2)NO(4)S(-), is approximately planar, with the carboxyl-ate and nitro group planes forming dihedral angles of 7.5?(3) and 3.5?(3)°, respectively, with the thio-phene ring. In the crystal structure, the cations and anions are linked into a two-dimensional network parallel to (011) by N-H?O and C-H?O hydrogen bonds.

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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.

| S-EPMC3414293 | biostudies-literature

Diethyl 2-amino-5-[(E)-(furan-2-yl-methyl-idene)amino]-thio-phene-3,4-di-carboxyl-ate.

Project description:In the crystal structure of the title compound, C(15)H(16)N(2)O(5)S, the azomethine adopts the E configuration. The two heterocyclic rings adopt an anti-periplanar orientation. The mean planes of the thio-phene and furan rings are twisted by 2.51?(4)°. The crystal structure exhibits inter-molecular N-H?O hydrogen bonding. ?-? stacking is also observed, the centroid-to-centroid distance being 3.770?(4)?Å.

| S-EPMC3009046 | biostudies-literature

Crystal structure of 2-amino-4,6-di-meth-oxy-pyrimidinium thio-phene-2-carboxyl-ate.

Project description:In the title salt, C6H10N3O2 (+)·C5H3O2S(-), the 2-amino-4,6-di-meth-oxy-pyrimidinium cation inter-acts with the carboxyl-ate group of the thio-phene-2-carboxyl-ate anion through a pair of N-H⋯O hydrogen bonds, forming an R 2 (2)(8) ring motif. These motifs are centrosymmetrically paired via N-H⋯O hydrogen bonds, forming a complementary DDAA array. The separate DDAA arrays are linked by π-π stacking inter-actions between the pyrimidine rings, as well as by a number of weak C-H⋯O and N-H⋯O inter-actions. In the anion, the dihedral angle between the ring plane and the CO2 group is 11.60 (3)°. In the cation, the C atoms of methoxy groups deviate from the ring plane by 0.433 (10) Å.

| S-EPMC4518905 | biostudies-literature

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

Project description: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.

| S-EPMC3772481 | biostudies-other

Crystal structure of ethyl 1',1''-dimethyl-2'',3-dioxo-3H-di-spiro-[benzo[b]thio-phene-2,3'-pyrrolidine-2',3''-indoline]-4'-carboxyl-ate.

Project description:In the title compound, C23H22N2O4S, the pyrrolidine ring has an envelope conformation with the spiro C atom, shared with the indoline ring system, as the flap. The mean planes of the benzo-thio-phene and indoline ring systems are inclined to the mean plane of the pyrrolidine ring by 88.81 (8) and 79.48 (8)°, respectively, and to each other by 68.12 (5)°. In the crystal, mol-ecules are linked via C-H⋯O hydrogen bonds, forming chains propagating along [001].

| S-EPMC4350758 | biostudies-literature

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