[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-[2,5-dimethyl-1-(2-thienylmethyl)pyrrol-3-yl]-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-[2,5-dimethyl-1-(2-thenyl)pyrrol-3-yl]-2-keto-ethyl] ester Formula: C21H20N2O7S2 MolecularWeight: 476.5227

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)COC(=O)C3=CC(=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)COC(=O)C3=CC(=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C21H20N2O7S2/c1-13-9-17(14(2)22(13)11-16-5-4-8-31-16)19(24)12-30-21(25)15-6-7-20(32(3,28)29)18(10-15)23(26)27/h4-10H,11-12H2,1-3H3