[2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 4-ethoxy-5-methoxy-2-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 4-ethoxy-5-methoxy-2-nitro-benzoate Openeye Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-ethoxy-5-methoxy-2-nitro-benzoate CAS Name: 4-ethoxy-5-methoxy-2-nitrobenzoic acid [2-oxo-2-[3-(phenylthio)propylamino]ethyl] ester IUPAC Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate Traditional Name: 4-ethoxy-5-methoxy-2-nitro-benzoic acid [2-keto-2-[3-(phenylthio)propylamino]ethyl] ester Formula: C21H24N2O7S MolecularWeight: 448.48946

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)OCC(=O)NCCCSC2=CC=CC=C2)OC

Isomeric SMILES

CCOC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)OCC(=O)NCCCSC2=CC=CC=C2)OC

InChI

InChI=1S/C21H24N2O7S/c1-3-29-19-13-17(23(26)27)16(12-18(19)28-2)21(25)30-14-20(24)22-10-7-11-31-15-8-5-4-6-9-15/h4-6,8-9,12-13H,3,7,10-11,14H2,1-2H3,(H,22,24)