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

Systemtic Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 5-nitrothiophene-2-carboxylate Openeye Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 5-nitrothiophene-2-carboxylate CAS Name: 5-nitro-2-thiophenecarboxylic acid [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate Traditional Name: 5-nitrothiophene-2-carboxylic acid [2-(2,5-dimethyl-1-piperonyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C21H18N2O7S MolecularWeight: 442.44182

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC3=C(C=C2)OCO3)C)C(=O)COC(=O)C4=CC=C(S4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CC2=CC3=C(C=C2)OCO3)C)C(=O)COC(=O)C4=CC=C(S4)[N+](=O)[O-]

InChI

InChI=1S/C21H18N2O7S/c1-12-7-15(16(24)10-28-21(25)19-5-6-20(31-19)23(26)27)13(2)22(12)9-14-3-4-17-18(8-14)30-11-29-17/h3-8H,9-11H2,1-2H3