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

Systemtic Name: 2-[2,3-bis(phenylcarbonylsulfanyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: 2-[2,3-bis(benzoylsulfanyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: 2-[2,3-bis(benzoylthio)-1-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: 2-[2,3-bis(benzoylsulfanyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: 2-[2,3-bis(benzoylthio)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C27H23NO5S2 MolecularWeight: 505.60522

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(CC2=CC=CC=C21)C(=O)C(CSC(=O)C3=CC=CC=C3)SC(=O)C4=CC=CC=C4)C(=O)O

Isomeric SMILES

C1C(N(CC2=CC=CC=C21)C(=O)C(CSC(=O)C3=CC=CC=C3)SC(=O)C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C27H23NO5S2/c29-24(28-16-21-14-8-7-13-20(21)15-22(28)25(30)31)23(35-27(33)19-11-5-2-6-12-19)17-34-26(32)18-9-3-1-4-10-18/h1-14,22-23H,15-17H2,(H,30,31)