[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxidanylidene-ethyl] 1-oxidanylidene-2H-isoquinoline-3-carboxylate

Systemtic Name: [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxidanylidene-ethyl] 1-oxidanylidene-2H-isoquinoline-3-carboxylate Openeye Name: [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxo-ethyl] 1-oxo-2H-isoquinoline-3-carboxylate CAS Name: 1-oxo-2H-isoquinoline-3-carboxylic acid [2-[methyl-[[4-(methylthio)phenyl]methyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate Traditional Name: 1-keto-2H-isoquinoline-3-carboxylic acid [2-keto-2-[methyl-[4-(methylthio)benzyl]amino]ethyl] ester Formula: C21H20N2O4S MolecularWeight: 396.4595

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC=C(C=C1)SC)C(=O)COC(=O)C2=CC3=CC=CC=C3C(=O)N2

Isomeric SMILES

CN(CC1=CC=C(C=C1)SC)C(=O)COC(=O)C2=CC3=CC=CC=C3C(=O)N2

InChI

InChI=1S/C21H20N2O4S/c1-23(12-14-7-9-16(28-2)10-8-14)19(24)13-27-21(26)18-11-15-5-3-4-6-17(15)20(25)22-18/h3-11H,12-13H2,1-2H3,(H,22,25)