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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC(=O)NCCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C20H20N2O6S/c1-13(23)21-10-9-14-3-5-15(6-4-14)18(24)12-28-20(25)16-7-8-19(29-2)17(11-16)22(26)27/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)