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

Systemtic Name: 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]sulfanylbenzoic acid Openeye Name: 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]sulfanylbenzoic acid CAS Name: 2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thio]benzoic acid IUPAC Name: 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylbenzoic acid Traditional Name: 2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl]thio]benzoic acid Formula: C20H21NO5S MolecularWeight: 387.44944

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2CN(CCC2=C1)C(=O)CSC3=CC=CC=C3C(=O)O)OC

Isomeric SMILES

COC1=C(C=C2CN(CCC2=C1)C(=O)CSC3=CC=CC=C3C(=O)O)OC

InChI

InChI=1S/C20H21NO5S/c1-25-16-9-13-7-8-21(11-14(13)10-17(16)26-2)19(22)12-27-18-6-4-3-5-15(18)20(23)24/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,23,24)