[2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 1-methyl-4-nitro-pyrrole-2-carboxylate

Systemtic Name: [2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 1-methyl-4-nitro-pyrrole-2-carboxylate Openeye Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-methyl-4-nitro-pyrrole-2-carboxylate CAS Name: 1-methyl-4-nitro-2-pyrrolecarboxylic acid [2-oxo-2-[3-(phenylthio)propylamino]ethyl] ester IUPAC Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate Traditional Name: 1-methyl-4-nitro-pyrrole-2-carboxylic acid [2-keto-2-[3-(phenylthio)propylamino]ethyl] ester Formula: C17H19N3O5S MolecularWeight: 377.41486

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C=C1C(=O)OCC(=O)NCCCSC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CN1C=C(C=C1C(=O)OCC(=O)NCCCSC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C17H19N3O5S/c1-19-11-13(20(23)24)10-15(19)17(22)25-12-16(21)18-8-5-9-26-14-6-3-2-4-7-14/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,18,21)