ethyl 2-[4-[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]ethanoate

Systemtic Name: ethyl 2-[4-[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]ethanoate Openeye Name: ethyl 2-[4-[2-(4-methylanilino)-2-oxo-ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate CAS Name: 2-[4-[[2-(4-methylanilino)-2-oxoethyl]thio]-1H-1,5-benzodiazepin-2-yl]acetic acid ethyl ester IUPAC Name: ethyl 2-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate Traditional Name: 2-[4-[[2-keto-2-(p-toluidino)ethyl]thio]-1H-1,5-benzodiazepin-2-yl]acetic acid ethyl ester Formula: C22H23N3O3S MolecularWeight: 409.50132

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=CC(=NC2=CC=CC=C2N1)SCC(=O)NC3=CC=C(C=C3)C

Isomeric SMILES

CCOC(=O)CC1=CC(=NC2=CC=CC=C2N1)SCC(=O)NC3=CC=C(C=C3)C

InChI

InChI=1S/C22H23N3O3S/c1-3-28-22(27)13-17-12-21(25-19-7-5-4-6-18(19)23-17)29-14-20(26)24-16-10-8-15(2)9-11-16/h4-12,23H,3,13-14H2,1-2H3,(H,24,26)