[2-[(4S)-4-methyl-2-oxidanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxidanylidene-ethyl] 2-(4-bromanyl-2-methyl-phenyl)sulfanylethanoate

Systemtic Name: [2-[(4S)-4-methyl-2-oxidanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxidanylidene-ethyl] 2-(4-bromanyl-2-methyl-phenyl)sulfanylethanoate Openeye Name: [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxo-ethyl] 2-(4-bromo-2-methyl-phenyl)sulfanylacetate CAS Name: 2-[(4-bromo-2-methylphenyl)thio]acetic acid [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] ester IUPAC Name: [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate Traditional Name: 2-[(4-bromo-2-methyl-phenyl)thio]acetic acid [2-keto-2-[(4S)-2-keto-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] ester Formula: C21H21BrN2O4S MolecularWeight: 477.37144

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(=O)NC2=CC=CC=C2N1C(=O)COC(=O)CSC3=C(C=C(C=C3)Br)C

Isomeric SMILES

C[C@H]1CC(=O)NC2=CC=CC=C2N1C(=O)COC(=O)CSC3=C(C=C(C=C3)Br)C

InChI

InChI=1S/C21H21BrN2O4S/c1-13-9-15(22)7-8-18(13)29-12-21(27)28-11-20(26)24-14(2)10-19(25)23-16-5-3-4-6-17(16)24/h3-9,14H,10-12H2,1-2H3,(H,23,25)/t14-/m0/s1