methyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamothioylcarbamoyl]benzoate CAS Name: 3-[[[[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylcarbamoyl]benzoate Traditional Name: 3-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C19H17N3O3S2 MolecularWeight: 399.48658

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC(=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C#N

Isomeric SMILES

COC(=O)C1=CC=CC(=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C#N

InChI

InChI=1S/C19H17N3O3S2/c1-25-18(24)12-6-4-5-11(9-12)16(23)21-19(26)22-17-14(10-20)13-7-2-3-8-15(13)27-17/h4-6,9H,2-3,7-8H2,1H3,(H2,21,22,23,26)