[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-[2,5-dimethyl-1-[2-(2-thienyl)ethyl]pyrrol-3-yl]-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-[2,5-dimethyl-1-[2-(2-thienyl)ethyl]pyrrol-3-yl]-2-keto-ethyl] ester Formula: C20H20N2O4S MolecularWeight: 384.4488

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCC2=CC=CS2)C)C(=O)COC(=O)C3=CC=[N+](C=C3)[O-]

Isomeric SMILES

CC1=CC(=C(N1CCC2=CC=CS2)C)C(=O)COC(=O)C3=CC=[N+](C=C3)[O-]

InChI

InChI=1S/C20H20N2O4S/c1-14-12-18(15(2)22(14)10-7-17-4-3-11-27-17)19(23)13-26-20(24)16-5-8-21(25)9-6-16/h3-6,8-9,11-12H,7,10,13H2,1-2H3