ethyl 4-[(3-oxidanylidene-2-pyridin-1-ium-1-yl-1-sulfanyl-3-thiophen-2-yl-prop-1-enyl)amino]benzoate

Systemtic Name: ethyl 4-[(3-oxidanylidene-2-pyridin-1-ium-1-yl-1-sulfanyl-3-thiophen-2-yl-prop-1-enyl)amino]benzoate Openeye Name: ethyl 4-[[3-oxo-2-pyridin-1-ium-1-yl-1-sulfanyl-3-(2-thienyl)prop-1-enyl]amino]benzoate CAS Name: 4-[[1-mercapto-3-oxo-2-(1-pyridin-1-iumyl)-3-thiophen-2-ylprop-1-enyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[(3-oxo-2-pyridin-1-ium-1-yl-1-sulfanyl-3-thiophen-2-ylprop-1-enyl)amino]benzoate Traditional Name: 4-[[3-keto-1-mercapto-2-pyridin-1-ium-1-yl-3-(2-thienyl)prop-1-enyl]amino]benzoic acid ethyl ester Formula: C21H19N2O3S2+ MolecularWeight: 411.51716

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=C(C(=O)C2=CC=CS2)[N+]3=CC=CC=C3)S

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=C(C(=O)C2=CC=CS2)[N+]3=CC=CC=C3)S

InChI

InChI=1S/C21H18N2O3S2/c1-2-26-21(25)15-8-10-16(11-9-15)22-20(27)18(23-12-4-3-5-13-23)19(24)17-7-6-14-28-17/h3-14H,2H2,1H3,(H-,22,24,25,27)/p+1