[2-(4-methyl-2-oxidanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxidanylidene-ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate

Systemtic Name: [2-(4-methyl-2-oxidanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxidanylidene-ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate Openeye Name: [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxo-ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate CAS Name: 2-[(4-cyanophenyl)methylthio]benzoic acid [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] ester IUPAC Name: [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate Traditional Name: 2-[(4-cyanobenzyl)thio]benzoic acid [2-keto-2-(2-keto-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)ethyl] ester Formula: C27H23N3O4S MolecularWeight: 485.55422

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(=O)NC2=CC=CC=C2N1C(=O)COC(=O)C3=CC=CC=C3SCC4=CC=C(C=C4)C#N

Isomeric SMILES

CC1CC(=O)NC2=CC=CC=C2N1C(=O)COC(=O)C3=CC=CC=C3SCC4=CC=C(C=C4)C#N

InChI

InChI=1S/C27H23N3O4S/c1-18-14-25(31)29-22-7-3-4-8-23(22)30(18)26(32)16-34-27(33)21-6-2-5-9-24(21)35-17-20-12-10-19(15-28)11-13-20/h2-13,18H,14,16-17H2,1H3,(H,29,31)