4-cyano-4-(6,7-dimethoxyisoquinolin-1-yl)-4-sulfanyl-butanoic acid

Systemtic Name: 4-cyano-4-(6,7-dimethoxyisoquinolin-1-yl)-4-sulfanyl-butanoic acid Openeye Name: 4-cyano-4-(6,7-dimethoxy-1-isoquinolyl)-4-sulfanyl-butanoic acid CAS Name: 4-cyano-4-(6,7-dimethoxy-1-isoquinolinyl)-4-mercaptobutanoic acid IUPAC Name: 4-cyano-4-(6,7-dimethoxyisoquinolin-1-yl)-4-sulfanylbutanoic acid Traditional Name: 4-cyano-4-(6,7-dimethoxy-1-isoquinolyl)-4-mercapto-butyric acid Formula: C16H16N2O4S MolecularWeight: 332.37424

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C=CN=C2C(CCC(=O)O)(C#N)S)OC

Isomeric SMILES

COC1=C(C=C2C(=C1)C=CN=C2C(CCC(=O)O)(C#N)S)OC

InChI

InChI=1S/C16H16N2O4S/c1-21-12-7-10-4-6-18-15(11(10)8-13(12)22-2)16(23,9-17)5-3-14(19)20/h4,6-8,23H,3,5H2,1-2H3,(H,19,20)