2-(2-methyl-3-pyridin-3-ylcarbonylsulfanyl-propanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: 2-(2-methyl-3-pyridin-3-ylcarbonylsulfanyl-propanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: 2-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: 2-[2-methyl-1-oxo-3-[[oxo(3-pyridinyl)methyl]thio]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: 2-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: 2-[2-methyl-3-(nicotinoylthio)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C20H20N2O4S MolecularWeight: 384.4488

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CSC(=O)C1=CN=CC=C1)C(=O)N2CC3=CC=CC=C3CC2C(=O)O

Isomeric SMILES

CC(CSC(=O)C1=CN=CC=C1)C(=O)N2CC3=CC=CC=C3CC2C(=O)O

InChI

InChI=1S/C20H20N2O4S/c1-13(12-27-20(26)15-7-4-8-21-10-15)18(23)22-11-16-6-3-2-5-14(16)9-17(22)19(24)25/h2-8,10,13,17H,9,11-12H2,1H3,(H,24,25)