methyl 2-(azepan-1-ylcarbothioylamino)-5-phenyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-(azepan-1-ylcarbothioylamino)-5-phenyl-thiophene-3-carboxylate Openeye Name: methyl 2-(azepane-1-carbothioylamino)-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[1-azepanyl(sulfanylidene)methyl]amino]-5-phenyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-(azepane-1-carbothioylamino)-5-phenylthiophene-3-carboxylate Traditional Name: 2-(azepane-1-carbothioylamino)-5-phenyl-thiophene-3-carboxylic acid methyl ester Formula: C19H22N2O2S2 MolecularWeight: 374.52018

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)N3CCCCCC3

Isomeric SMILES

COC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)N3CCCCCC3

InChI

InChI=1S/C19H22N2O2S2/c1-23-18(22)15-13-16(14-9-5-4-6-10-14)25-17(15)20-19(24)21-11-7-2-3-8-12-21/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3,(H,20,24)