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

Systemtic Name: [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1R)-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=CC(=C(C=C3)SC)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C20H20N2O5S/c1-13(19(23)21-10-9-14-5-3-4-6-16(14)12-21)27-20(24)15-7-8-18(28-2)17(11-15)22(25)26/h3-8,11,13H,9-10,12H2,1-2H3/t13-/m1/s1