[2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 5-nitro-1-benzothiophene-2-carboxylate

Systemtic Name: [2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 5-nitro-1-benzothiophene-2-carboxylate Openeye Name: [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 5-nitrobenzothiophene-2-carboxylate CAS Name: 5-nitro-1-benzothiophene-2-carboxylic acid [2-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate Traditional Name: 5-nitrobenzothiophene-2-carboxylic acid [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C20H18N2O5S MolecularWeight: 398.43232

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H18N2O5S/c1-4-7-21-12(2)8-16(13(21)3)17(23)11-27-20(24)19-10-14-9-15(22(25)26)5-6-18(14)28-19/h4-6,8-10H,1,7,11H2,2-3H3