(3,3-dimethyl-2-oxidanylidene-butyl) 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]sulfanylbenzoate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]sulfanylbenzoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]sulfanylbenzoate CAS Name: 2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thio]benzoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylbenzoate Traditional Name: 2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl]thio]benzoic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C26H31NO6S MolecularWeight: 485.59244

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)COC(=O)C1=CC=CC=C1SCC(=O)N2CCC3=CC(=C(C=C3C2)OC)OC

Isomeric SMILES

CC(C)(C)C(=O)COC(=O)C1=CC=CC=C1SCC(=O)N2CCC3=CC(=C(C=C3C2)OC)OC

InChI

InChI=1S/C26H31NO6S/c1-26(2,3)23(28)15-33-25(30)19-8-6-7-9-22(19)34-16-24(29)27-11-10-17-12-20(31-4)21(32-5)13-18(17)14-27/h6-9,12-13H,10-11,14-16H2,1-5H3