[2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 2-(2-methoxyethylamino)-5-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 2-(2-methoxyethylamino)-5-nitro-benzoate Openeye Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(2-methoxyethylamino)-5-nitro-benzoate CAS Name: 2-(2-methoxyethylamino)-5-nitrobenzoic acid [2-oxo-2-[3-(phenylthio)propylamino]ethyl] ester IUPAC Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate Traditional Name: 2-(2-methoxyethylamino)-5-nitro-benzoic acid [2-keto-2-[3-(phenylthio)propylamino]ethyl] ester Formula: C21H25N3O6S MolecularWeight: 447.5047

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Descriptors Computed from Structure

Canonical SMILES:

COCCNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OCC(=O)NCCCSC2=CC=CC=C2

Isomeric SMILES

COCCNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OCC(=O)NCCCSC2=CC=CC=C2

InChI

InChI=1S/C21H25N3O6S/c1-29-12-11-22-19-9-8-16(24(27)28)14-18(19)21(26)30-15-20(25)23-10-5-13-31-17-6-3-2-4-7-17/h2-4,6-9,14,22H,5,10-13,15H2,1H3,(H,23,25)