2-[6,7-dimethoxy-2-[(3-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethanoic acid

Systemtic Name: 2-[6,7-dimethoxy-2-[(3-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethanoic acid Openeye Name: 2-[6,7-dimethoxy-2-[(3-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid CAS Name: 2-[6,7-dimethoxy-2-[[3-(methylthio)anilino]-oxomethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid IUPAC Name: 2-[6,7-dimethoxy-2-[(3-methylsulfanylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid Traditional Name: 2-[6,7-dimethoxy-2-[[3-(methylthio)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid Formula: C21H24N2O5S MolecularWeight: 416.49066

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(N(CCC2=C1)C(=O)NC3=CC(=CC=C3)SC)CC(=O)O)OC

Isomeric SMILES

COC1=C(C=C2C(N(CCC2=C1)C(=O)NC3=CC(=CC=C3)SC)CC(=O)O)OC

InChI

InChI=1S/C21H24N2O5S/c1-27-18-9-13-7-8-23(17(12-20(24)25)16(13)11-19(18)28-2)21(26)22-14-5-4-6-15(10-14)29-3/h4-6,9-11,17H,7-8,12H2,1-3H3,(H,22,26)(H,24,25)