2-[cyano-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-sulfanyl-methyl]benzoic acid

Systemtic Name: 2-[cyano-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-sulfanyl-methyl]benzoic acid Openeye Name: 2-[cyano-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-sulfanyl-methyl]benzoic acid CAS Name: 2-[cyano-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-mercaptomethyl]benzoic acid IUPAC Name: 2-[cyano-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-sulfanylmethyl]benzoic acid Traditional Name: 2-[cyano-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-mercapto-methyl]benzoic acid Formula: C20H18N2O4S MolecularWeight: 382.43292

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)CCN=C2C(C#N)(C3=CC=CC=C3C(=O)O)S)OC

Isomeric SMILES

COC1=C(C=C2C(=C1)CCN=C2C(C#N)(C3=CC=CC=C3C(=O)O)S)OC

InChI

InChI=1S/C20H18N2O4S/c1-25-16-9-12-7-8-22-18(14(12)10-17(16)26-2)20(27,11-21)15-6-4-3-5-13(15)19(23)24/h3-6,9-10,27H,7-8H2,1-2H3,(H,23,24)