[2-(4-methylsulfanylphenyl)-2-oxidanylidene-ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: [2-(4-methylsulfanylphenyl)-2-oxidanylidene-ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: [2-(4-methylsulfanylphenyl)-2-oxo-ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-[4-(methylthio)phenyl]-2-oxoethyl] ester IUPAC Name: [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-keto-2-[4-(methylthio)phenyl]ethyl] ester Formula: C25H23NO5S2 MolecularWeight: 481.58382

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCC4=CC=CC=C4C3

Isomeric SMILES

CSC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCC4=CC=CC=C4C3

InChI

InChI=1S/C25H23NO5S2/c1-32-22-11-9-19(10-12-22)24(27)17-31-25(28)20-7-4-8-23(15-20)33(29,30)26-14-13-18-5-2-3-6-21(18)16-26/h2-12,15H,13-14,16-17H2,1H3