[2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 4-(dimethylamino)-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 4-(dimethylamino)-3-nitro-benzoate Openeye Name: [2-(2-benzylsulfanylethylamino)-2-oxo-ethyl] 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-nitrobenzoic acid [2-oxo-2-[2-(phenylmethylthio)ethylamino]ethyl] ester IUPAC Name: [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid [2-[2-(benzylthio)ethylamino]-2-keto-ethyl] ester Formula: C20H23N3O5S MolecularWeight: 417.47872

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=C(C=C(C=C1)C(=O)OCC(=O)NCCSCC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CN(C)C1=C(C=C(C=C1)C(=O)OCC(=O)NCCSCC2=CC=CC=C2)[N+](=O)[O-]

InChI

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