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

Systemtic Name: [2-[1-(3-methoxypropyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[1-(3-methoxypropyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[1-(3-methoxypropyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-[1-(3-methoxypropyl)-2,5-dimethyl-pyrrol-3-yl]ethyl] ester Formula: C20H24N2O6S MolecularWeight: 420.47936

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCCOC)C)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CCCOC)C)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C20H24N2O6S/c1-13-10-16(14(2)21(13)8-5-9-27-3)18(23)12-28-20(24)15-6-7-19(29-4)17(11-15)22(25)26/h6-7,10-11H,5,8-9,12H2,1-4H3