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

Systemtic Name: 3-cyano-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-methyl-3-sulfanyl-propanoic acid Openeye Name: 3-cyano-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-methyl-3-sulfanyl-propanoic acid CAS Name: 3-cyano-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-3-mercapto-2-methylpropanoic acid IUPAC Name: 3-cyano-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-methyl-3-sulfanylpropanoic acid Traditional Name: 3-cyano-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-3-mercapto-2-methyl-propionic acid Formula: C16H18N2O4S MolecularWeight: 334.39012

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)C(C#N)(C1=NCCC2=CC(=C(C=C21)OC)OC)S

Isomeric SMILES

CC(C(=O)O)C(C#N)(C1=NCCC2=CC(=C(C=C21)OC)OC)S

InChI

InChI=1S/C16H18N2O4S/c1-9(15(19)20)16(23,8-17)14-11-7-13(22-3)12(21-2)6-10(11)4-5-18-14/h6-7,9,23H,4-5H2,1-3H3,(H,19,20)