methyl 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioylcarbamoyl]benzoate Openeye Name: methyl 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioylcarbamoyl]benzoate CAS Name: 4-[[[[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioylcarbamoyl]benzoate Traditional Name: 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C20H19N3O3S2 MolecularWeight: 413.51316

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCCC3)C#N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCCC3)C#N

InChI

InChI=1S/C20H19N3O3S2/c1-26-19(25)13-9-7-12(8-10-13)17(24)22-20(27)23-18-15(11-21)14-5-3-2-4-6-16(14)28-18/h7-10H,2-6H2,1H3,(H2,22,23,24,27)