methyl 3-[[4-(2-methylsulfanylphenyl)carbonyl-7-oxidanylidene-1,4-diazepan-1-yl]methyl]benzoate

Systemtic Name: methyl 3-[[4-(2-methylsulfanylphenyl)carbonyl-7-oxidanylidene-1,4-diazepan-1-yl]methyl]benzoate Openeye Name: methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate CAS Name: 3-[[4-[[2-(methylthio)phenyl]-oxomethyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate Traditional Name: 3-[[7-keto-4-[2-(methylthio)benzoyl]-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester Formula: C22H24N2O4S MolecularWeight: 412.50196

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CN2CCN(CCC2=O)C(=O)C3=CC=CC=C3SC

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CN2CCN(CCC2=O)C(=O)C3=CC=CC=C3SC

InChI

InChI=1S/C22H24N2O4S/c1-28-22(27)17-7-5-6-16(14-17)15-24-13-12-23(11-10-20(24)25)21(26)18-8-3-4-9-19(18)29-2/h3-9,14H,10-13,15H2,1-2H3