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

Systemtic Name: methyl 3-[[4-(3-methylthiophen-2-yl)carbonyl-7-oxidanylidene-1,4-diazepan-1-yl]methyl]benzoate Openeye Name: methyl 3-[[4-(3-methylthiophene-2-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate CAS Name: 3-[[4-[(3-methyl-2-thiophenyl)-oxomethyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(3-methylthiophene-2-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate Traditional Name: 3-[[7-keto-4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester Formula: C20H22N2O4S MolecularWeight: 386.46468

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=C1)C(=O)N2CCC(=O)N(CC2)CC3=CC=CC(=C3)C(=O)OC

Isomeric SMILES

CC1=C(SC=C1)C(=O)N2CCC(=O)N(CC2)CC3=CC=CC(=C3)C(=O)OC

InChI

InChI=1S/C20H22N2O4S/c1-14-7-11-27-18(14)19(24)21-8-6-17(23)22(10-9-21)13-15-4-3-5-16(12-15)20(25)26-2/h3-5,7,11-12H,6,8-10,13H2,1-2H3