[2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 5-nitrothiophene-2-carboxylate

Systemtic Name: [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 5-nitrothiophene-2-carboxylate Openeye Name: [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-oxo-ethyl] 5-nitrothiophene-2-carboxylate CAS Name: 5-nitro-2-thiophenecarboxylic acid [2-(2,5-dimethyl-1-phenethyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-phenethylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate Traditional Name: 5-nitrothiophene-2-carboxylic acid [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C21H20N2O5S MolecularWeight: 412.4589

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCC2=CC=CC=C2)C)C(=O)COC(=O)C3=CC=C(S3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CCC2=CC=CC=C2)C)C(=O)COC(=O)C3=CC=C(S3)[N+](=O)[O-]

InChI

InChI=1S/C21H20N2O5S/c1-14-12-17(15(2)22(14)11-10-16-6-4-3-5-7-16)18(24)13-28-21(25)19-8-9-20(29-19)23(26)27/h3-9,12H,10-11,13H2,1-2H3