ethyl 2-[[3-(4-methoxyphenyl)-3-oxidanylidene-2-pyridin-1-ium-1-yl-1-sulfanyl-prop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl 2-[[3-(4-methoxyphenyl)-3-oxidanylidene-2-pyridin-1-ium-1-yl-1-sulfanyl-prop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[[3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-yl-1-sulfanyl-prop-1-enyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[1-mercapto-3-(4-methoxyphenyl)-3-oxo-2-(1-pyridin-1-iumyl)prop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[[3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-yl-1-sulfanylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[3-keto-1-mercapto-3-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-prop-1-enyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C26H27N2O4S2+ MolecularWeight: 495.63358

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=C(C(=O)C3=CC=C(C=C3)OC)[N+]4=CC=CC=C4)S

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=C(C(=O)C3=CC=C(C=C3)OC)[N+]4=CC=CC=C4)S

InChI

InChI=1S/C26H26N2O4S2/c1-3-32-26(30)21-19-9-5-6-10-20(19)34-25(21)27-24(33)22(28-15-7-4-8-16-28)23(29)17-11-13-18(31-2)14-12-17/h4,7-8,11-16H,3,5-6,9-10H2,1-2H3,(H-,27,29,30,33)/p+1