ethyl 2-[9-methyl-5-(methylsulfanylmethyl)-2-oxidanylidene-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]ethanoate

Systemtic Name: ethyl 2-[9-methyl-5-(methylsulfanylmethyl)-2-oxidanylidene-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]ethanoate Openeye Name: ethyl 2-[3-(benzyloxycarbonylamino)-9-methyl-5-(methylsulfanylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate CAS Name: 2-[9-methyl-5-[(methylthio)methyl]-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid ethyl ester IUPAC Name: ethyl 2-[9-methyl-5-(methylsulfanylmethyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate Traditional Name: 2-[3-(benzyloxycarbonylamino)-2-keto-9-methyl-5-[(methylthio)methyl]-3H-1,4-benzodiazepin-1-yl]acetic acid ethyl ester Formula: C24H27N3O5S MolecularWeight: 469.55328

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CN1C(=O)C(N=C(C2=C1C(=CC=C2)C)CSC)NC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)CN1C(=O)C(N=C(C2=C1C(=CC=C2)C)CSC)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C24H27N3O5S/c1-4-31-20(28)13-27-21-16(2)9-8-12-18(21)19(15-33-3)25-22(23(27)29)26-24(30)32-14-17-10-6-5-7-11-17/h5-12,22H,4,13-15H2,1-3H3,(H,26,30)