ethyl 2-(pyridin-3-ylcarbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl 2-(pyridin-3-ylcarbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-(pyridine-3-carbonylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[[oxo(3-pyridinyl)methyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-(pyridine-3-carbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-(nicotinoylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C18H19N3O3S2 MolecularWeight: 389.49176

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CN=CC=C3

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CN=CC=C3

InChI

InChI=1S/C18H19N3O3S2/c1-2-24-17(23)14-12-7-3-4-8-13(12)26-16(14)21-18(25)20-15(22)11-6-5-9-19-10-11/h5-6,9-10H,2-4,7-8H2,1H3,(H2,20,21,22,25)