[2-[3-[methyl(phenyl)amino]propylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[3-[methyl(phenyl)amino]propylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[3-(N-methylanilino)propylamino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] ester IUPAC Name: [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-[3-(N-methylanilino)propylamino]ethyl] ester Formula: C20H23N3O5S MolecularWeight: 417.47872

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23N3O5S/c1-22(16-7-4-3-5-8-16)12-6-11-21-19(24)14-28-20(25)15-9-10-18(29-2)17(13-15)23(26)27/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,21,24)