6,7-dimethoxy-1-(3-methylsulfanylphenyl)carbonyl-isoquinoline-4-carboxylic acid

Systemtic Name: 6,7-dimethoxy-1-(3-methylsulfanylphenyl)carbonyl-isoquinoline-4-carboxylic acid Openeye Name: 6,7-dimethoxy-1-(3-methylsulfanylbenzoyl)isoquinoline-4-carboxylic acid CAS Name: 6,7-dimethoxy-1-[[3-(methylthio)phenyl]-oxomethyl]-4-isoquinolinecarboxylic acid IUPAC Name: 6,7-dimethoxy-1-(3-methylsulfanylbenzoyl)isoquinoline-4-carboxylic acid Traditional Name: 6,7-dimethoxy-1-[3-(methylthio)benzoyl]isoquinoline-4-carboxylic acid Formula: C20H17NO5S MolecularWeight: 383.41768

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C(=CN=C2C(=O)C3=CC(=CC=C3)SC)C(=O)O)OC

Isomeric SMILES

COC1=C(C=C2C(=C1)C(=CN=C2C(=O)C3=CC(=CC=C3)SC)C(=O)O)OC

InChI

InChI=1S/C20H17NO5S/c1-25-16-8-13-14(9-17(16)26-2)18(21-10-15(13)20(23)24)19(22)11-5-4-6-12(7-11)27-3/h4-10H,1-3H3,(H,23,24)