[2-oxidanylidene-2-(1H-pyrrol-2-yl)ethyl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(1H-pyrrol-2-yl)ethyl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate Openeye Name: [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-isopentylsulfanyl-3-nitro-benzoate CAS Name: 4-(3-methylbutylthio)-3-nitrobenzoic acid [2-oxo-2-(1H-pyrrol-2-yl)ethyl] ester IUPAC Name: [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate Traditional Name: 4-(isoamylthio)-3-nitro-benzoic acid [2-keto-2-(1H-pyrrol-2-yl)ethyl] ester Formula: C18H20N2O5S MolecularWeight: 376.4268

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=C(C=C(C=C1)C(=O)OCC(=O)C2=CC=CN2)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCSC1=C(C=C(C=C1)C(=O)OCC(=O)C2=CC=CN2)[N+](=O)[O-]

InChI

InChI=1S/C18H20N2O5S/c1-12(2)7-9-26-17-6-5-13(10-15(17)20(23)24)18(22)25-11-16(21)14-4-3-8-19-14/h3-6,8,10,12,19H,7,9,11H2,1-2H3