[2-[(2-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] 2-[(1S)-2-ethanoyl-1H-isoquinolin-1-yl]ethanoate

Systemtic Name: [2-[(2-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] 2-[(1S)-2-ethanoyl-1H-isoquinolin-1-yl]ethanoate Openeye Name: [2-(2-methylsulfanylanilino)-2-oxo-ethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate CAS Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetic acid [2-[2-(methylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate Traditional Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetic acid [2-keto-2-[2-(methylthio)anilino]ethyl] ester Formula: C22H22N2O4S MolecularWeight: 410.48608

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1C=CC2=CC=CC=C2C1CC(=O)OCC(=O)NC3=CC=CC=C3SC

Isomeric SMILES

CC(=O)N1C=CC2=CC=CC=C2[C@@H]1CC(=O)OCC(=O)NC3=CC=CC=C3SC

InChI

InChI=1S/C22H22N2O4S/c1-15(25)24-12-11-16-7-3-4-8-17(16)19(24)13-22(27)28-14-21(26)23-18-9-5-6-10-20(18)29-2/h3-12,19H,13-14H2,1-2H3,(H,23,26)/t19-/m0/s1