[2-oxidanylidene-2-(2-phenylsulfanylethylamino)ethyl] 4-(cyclopropylamino)-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(2-phenylsulfanylethylamino)ethyl] 4-(cyclopropylamino)-3-nitro-benzoate Openeye Name: [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(cyclopropylamino)-3-nitro-benzoate CAS Name: 4-(cyclopropylamino)-3-nitrobenzoic acid [2-oxo-2-[2-(phenylthio)ethylamino]ethyl] ester IUPAC Name: [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate Traditional Name: 4-(cyclopropylamino)-3-nitro-benzoic acid [2-keto-2-[2-(phenylthio)ethylamino]ethyl] ester Formula: C20H21N3O5S MolecularWeight: 415.46284

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1NC2=C(C=C(C=C2)C(=O)OCC(=O)NCCSC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C1CC1NC2=C(C=C(C=C2)C(=O)OCC(=O)NCCSC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H21N3O5S/c24-19(21-10-11-29-16-4-2-1-3-5-16)13-28-20(25)14-6-9-17(22-15-7-8-15)18(12-14)23(26)27/h1-6,9,12,15,22H,7-8,10-11,13H2,(H,21,24)