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

Systemtic Name: methyl (3R)-2-[2-(4-methylsulfanylphenyl)carbonyloxyethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: methyl (3R)-2-[2-(4-methylsulfanylbenzoyl)oxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3R)-2-[2-[[4-(methylthio)phenyl]-oxomethoxy]-1-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester IUPAC Name: methyl (3R)-2-[2-(4-methylsulfanylbenzoyl)oxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3R)-2-[2-[4-(methylthio)benzoyl]oxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester Formula: C21H21NO5S MolecularWeight: 399.46014

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC2=CC=CC=C2CN1C(=O)COC(=O)C3=CC=C(C=C3)SC

Isomeric SMILES

COC(=O)[C@H]1CC2=CC=CC=C2CN1C(=O)COC(=O)C3=CC=C(C=C3)SC

InChI

InChI=1S/C21H21NO5S/c1-26-21(25)18-11-15-5-3-4-6-16(15)12-22(18)19(23)13-27-20(24)14-7-9-17(28-2)10-8-14/h3-10,18H,11-13H2,1-2H3/t18-/m1/s1