[2-[4-(butanoylamino)phenyl]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[4-(butanoylamino)phenyl]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[4-(butanoylamino)phenyl]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-oxo-2-[4-(1-oxobutylamino)phenyl]ethyl] ester IUPAC Name: [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-(4-butyramidophenyl)-2-keto-ethyl] ester Formula: C20H20N2O6S MolecularWeight: 416.4476

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CCCC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C20H20N2O6S/c1-3-4-19(24)21-15-8-5-13(6-9-15)17(23)12-28-20(25)14-7-10-18(29-2)16(11-14)22(26)27/h5-11H,3-4,12H2,1-2H3,(H,21,24)