(2-oxidanylidene-1-phenyl-2-pyrrolidin-1-yl-ethyl) 5-methylsulfanyl-2-nitro-benzoate

Systemtic Name: (2-oxidanylidene-1-phenyl-2-pyrrolidin-1-yl-ethyl) 5-methylsulfanyl-2-nitro-benzoate Openeye Name: (2-oxo-1-phenyl-2-pyrrolidin-1-yl-ethyl) 5-methylsulfanyl-2-nitro-benzoate CAS Name: 5-(methylthio)-2-nitrobenzoic acid [2-oxo-1-phenyl-2-(1-pyrrolidinyl)ethyl] ester IUPAC Name: (2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 5-methylsulfanyl-2-nitrobenzoate Traditional Name: 5-(methylthio)-2-nitro-benzoic acid (2-keto-1-phenyl-2-pyrrolidino-ethyl) ester Formula: C20H20N2O5S MolecularWeight: 400.4482

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)OC(C2=CC=CC=C2)C(=O)N3CCCC3

Isomeric SMILES

CSC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)OC(C2=CC=CC=C2)C(=O)N3CCCC3

InChI

InChI=1S/C20H20N2O5S/c1-28-15-9-10-17(22(25)26)16(13-15)20(24)27-18(14-7-3-2-4-8-14)19(23)21-11-5-6-12-21/h2-4,7-10,13,18H,5-6,11-12H2,1H3