methyl 3-[[2-oxidanyl-1-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)azepan-3-yl]carbamothioylamino]benzoate

Systemtic Name: methyl 3-[[2-oxidanyl-1-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)azepan-3-yl]carbamothioylamino]benzoate Openeye Name: methyl 3-[[2-hydroxy-1-(2-oxo-2-pyrrolidin-1-yl-ethyl)azepan-3-yl]carbamothioylamino]benzoate CAS Name: 3-[[[[2-hydroxy-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-azepanyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[[2-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioylamino]benzoate Traditional Name: 3-[[2-hydroxy-1-(2-keto-2-pyrrolidino-ethyl)azepan-3-yl]thiocarbamoylamino]benzoic acid methyl ester Formula: C21H30N4O4S MolecularWeight: 434.5523

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)NC(=S)NC2CCCCN(C2O)CC(=O)N3CCCC3

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)NC(=S)NC2CCCCN(C2O)CC(=O)N3CCCC3

InChI

InChI=1S/C21H30N4O4S/c1-29-20(28)15-7-6-8-16(13-15)22-21(30)23-17-9-2-3-12-25(19(17)27)14-18(26)24-10-4-5-11-24/h6-8,13,17,19,27H,2-5,9-12,14H2,1H3,(H2,22,23,30)