2-(2-ethanoylsulfanylpropanoyl)-3-methyl-1,4-dihydroisoquinoline-3-carboxylic acid

Systemtic Name: 2-(2-ethanoylsulfanylpropanoyl)-3-methyl-1,4-dihydroisoquinoline-3-carboxylic acid Openeye Name: 2-(2-acetylsulfanylpropanoyl)-3-methyl-1,4-dihydroisoquinoline-3-carboxylic acid CAS Name: 2-[2-(acetylthio)-1-oxopropyl]-3-methyl-1,4-dihydroisoquinoline-3-carboxylic acid IUPAC Name: 2-(2-acetylsulfanylpropanoyl)-3-methyl-1,4-dihydroisoquinoline-3-carboxylic acid Traditional Name: 2-[2-(acetylthio)propanoyl]-3-methyl-1,4-dihydroisoquinoline-3-carboxylic acid Formula: C16H19NO4S MolecularWeight: 321.39136

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CC2=CC=CC=C2CC1(C)C(=O)O)SC(=O)C

Isomeric SMILES

CC(C(=O)N1CC2=CC=CC=C2CC1(C)C(=O)O)SC(=O)C

InChI

InChI=1S/C16H19NO4S/c1-10(22-11(2)18)14(19)17-9-13-7-5-4-6-12(13)8-16(17,3)15(20)21/h4-7,10H,8-9H2,1-3H3,(H,20,21)