ethyl 4-[[2-(azepan-1-yl)ethyl-(thiophen-2-ylmethyl)carbamothioyl]amino]benzoate

Systemtic Name: ethyl 4-[[2-(azepan-1-yl)ethyl-(thiophen-2-ylmethyl)carbamothioyl]amino]benzoate Openeye Name: ethyl 4-[[2-(azepan-1-yl)ethyl-(2-thienylmethyl)carbamothioyl]amino]benzoate CAS Name: 4-[[[2-(1-azepanyl)ethyl-(thiophen-2-ylmethyl)amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-(azepan-1-yl)ethyl-(thiophen-2-ylmethyl)carbamothioyl]amino]benzoate Traditional Name: 4-[[2-(azepan-1-yl)ethyl-(2-thenyl)thiocarbamoyl]amino]benzoic acid ethyl ester Formula: C23H31N3O2S2 MolecularWeight: 445.64114

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N(CCN2CCCCCC2)CC3=CC=CS3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N(CCN2CCCCCC2)CC3=CC=CS3

InChI

InChI=1S/C23H31N3O2S2/c1-2-28-22(27)19-9-11-20(12-10-19)24-23(29)26(18-21-8-7-17-30-21)16-15-25-13-5-3-4-6-14-25/h7-12,17H,2-6,13-16,18H2,1H3,(H,24,29)