3-[[4-chloranyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[4-chloranyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C23H22ClN3O4S MolecularWeight: 471.95648

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2CN(CCC2=C1)C3=CC(=NC(=N3)SCC4=CC=CC(=C4)C(=O)O)Cl)OC

Isomeric SMILES

COC1=C(C=C2CN(CCC2=C1)C3=CC(=NC(=N3)SCC4=CC=CC(=C4)C(=O)O)Cl)OC

InChI

InChI=1S/C23H22ClN3O4S/c1-30-18-9-15-6-7-27(12-17(15)10-19(18)31-2)21-11-20(24)25-23(26-21)32-13-14-4-3-5-16(8-14)22(28)29/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,28,29)