2-[2-methyl-3-(phenylcarbonylsulfanyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: 2-[2-methyl-3-(phenylcarbonylsulfanyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: 2-(3-benzoylsulfanyl-2-methyl-propanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: 2-[3-(benzoylthio)-2-methyl-1-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: 2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: 2-[3-(benzoylthio)-2-methyl-propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C21H21NO4S MolecularWeight: 383.46074

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21NO4S/c1-14(13-27-21(26)15-7-3-2-4-8-15)19(23)22-12-17-10-6-5-9-16(17)11-18(22)20(24)25/h2-10,14,18H,11-13H2,1H3,(H,24,25)