[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-(4-bromophenyl)sulfanylethanoate

Systemtic Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-(4-bromophenyl)sulfanylethanoate Openeye Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 2-(4-bromophenyl)sulfanylacetate CAS Name: 2-[(4-bromophenyl)thio]acetic acid [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate Traditional Name: 2-[(4-bromophenyl)thio]acetic acid [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C21H22BrNO5S MolecularWeight: 480.37208

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2CN(CCC2=C1)C(=O)COC(=O)CSC3=CC=C(C=C3)Br)OC

Isomeric SMILES

COC1=C(C=C2CN(CCC2=C1)C(=O)COC(=O)CSC3=CC=C(C=C3)Br)OC

InChI

InChI=1S/C21H22BrNO5S/c1-26-18-9-14-7-8-23(11-15(14)10-19(18)27-2)20(24)12-28-21(25)13-29-17-5-3-16(22)4-6-17/h3-6,9-10H,7-8,11-13H2,1-2H3