[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-(4-methylsulfanyl-3-nitro-phenyl)carbonylbenzoate

Systemtic Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-(4-methylsulfanyl-3-nitro-phenyl)carbonylbenzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 2-(4-methylsulfanyl-3-nitro-benzoyl)benzoate CAS Name: 2-[[4-(methylthio)-3-nitrophenyl]-oxomethyl]benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate Traditional Name: 2-[4-(methylthio)-3-nitro-benzoyl]benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C26H22N2O6S MolecularWeight: 490.52768

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)OCC(=O)N3CCC4=CC=CC=C4C3)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)OCC(=O)N3CCC4=CC=CC=C4C3)[N+](=O)[O-]

InChI

InChI=1S/C26H22N2O6S/c1-35-23-11-10-18(14-22(23)28(32)33)25(30)20-8-4-5-9-21(20)26(31)34-16-24(29)27-13-12-17-6-2-3-7-19(17)15-27/h2-11,14H,12-13,15-16H2,1H3