[2-[(4S)-4-methyl-2-oxidanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxidanylidene-ethyl] (E)-3-phenylsulfanylprop-2-enoate

Systemtic Name: [2-[(4S)-4-methyl-2-oxidanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxidanylidene-ethyl] (E)-3-phenylsulfanylprop-2-enoate Openeye Name: [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxo-ethyl] (E)-3-phenylsulfanylprop-2-enoate CAS Name: (E)-3-(phenylthio)-2-propenoic 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] (E)-3-phenylsulfanylprop-2-enoate Traditional Name: (E)-3-(phenylthio)acrylic acid [2-keto-2-[(4S)-2-keto-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] ester Formula: C21H20N2O4S MolecularWeight: 396.4595

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[C@H]1CC(=O)NC2=CC=CC=C2N1C(=O)COC(=O)/C=C/SC3=CC=CC=C3

InChI

InChI=1S/C21H20N2O4S/c1-15-13-19(24)22-17-9-5-6-10-18(17)23(15)20(25)14-27-21(26)11-12-28-16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H,22,24)/b12-11+/t15-/m0/s1