methyl (3R)-2-[2-(4-acetamidophenyl)sulfanylethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: methyl (3R)-2-[2-(4-acetamidophenyl)sulfanylethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: methyl (3R)-2-[2-(4-acetamidophenyl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3R)-2-[2-[(4-acetamidophenyl)thio]-1-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester IUPAC Name: methyl (3R)-2-[2-(4-acetamidophenyl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3R)-2-[2-[(4-acetamidophenyl)thio]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)SCC(=O)N2CC3=CC=CC=C3CC2C(=O)OC

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)SCC(=O)N2CC3=CC=CC=C3C[C@@H]2C(=O)OC

InChI

InChI=1S/C21H22N2O4S/c1-14(24)22-17-7-9-18(10-8-17)28-13-20(25)23-12-16-6-4-3-5-15(16)11-19(23)21(26)27-2/h3-10,19H,11-13H2,1-2H3,(H,22,24)/t19-/m1/s1