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

Systemtic Name: [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[1-[(1S)-2-methoxy-1-methyl-ethyl]-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-[1-[(1S)-2-methoxy-1-methyl-ethyl]-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(N1C(C)COC)C)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1[C@@H](C)COC)C)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C20H24N2O6S/c1-12-8-16(14(3)21(12)13(2)10-27-4)18(23)11-28-20(24)15-6-7-19(29-5)17(9-15)22(25)26/h6-9,13H,10-11H2,1-5H3/t13-/m0/s1