[2-(2,5-dimethyl-1-propan-2-yl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-(2,5-dimethyl-1-propan-2-yl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-(1-isopropyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-(2,5-dimethyl-1-propan-2-yl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-(1-isopropyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C19H22N2O5S MolecularWeight: 390.45338

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C(C)C)C)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1C(C)C)C)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C19H22N2O5S/c1-11(2)20-12(3)8-15(13(20)4)17(22)10-26-19(23)14-6-7-18(27-5)16(9-14)21(24)25/h6-9,11H,10H2,1-5H3