[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 5-methylsulfanyl-2-nitro-benzoate

Systemtic Name: [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 5-methylsulfanyl-2-nitro-benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl] 5-methylsulfanyl-2-nitro-benzoate CAS Name: 5-(methylthio)-2-nitrobenzoic acid [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-methylsulfanyl-2-nitrobenzoate Traditional Name: 5-(methylthio)-2-nitro-benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-1-methyl-ethyl] ester Formula: C20H20N2O5S MolecularWeight: 400.4482

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCC2=CC=CC=C2C1)OC(=O)C3=C(C=CC(=C3)SC)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)N1CCC2=CC=CC=C2C1)OC(=O)C3=C(C=CC(=C3)SC)[N+](=O)[O-]

InChI

InChI=1S/C20H20N2O5S/c1-13(19(23)21-10-9-14-5-3-4-6-15(14)12-21)27-20(24)17-11-16(28-2)7-8-18(17)22(25)26/h3-8,11,13H,9-10,12H2,1-2H3