ethyl 5-methyl-2-[2-(3-oxidanylpyridin-1-ium-1-yl)ethanoylamino]-4-phenyl-thiophene-3-carboxylate

Systemtic Name: ethyl 5-methyl-2-[2-(3-oxidanylpyridin-1-ium-1-yl)ethanoylamino]-4-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[[2-(3-hydroxypyridin-1-ium-1-yl)acetyl]amino]-5-methyl-4-phenyl-thiophene-3-carboxylate CAS Name: 2-[[2-(3-hydroxy-1-pyridin-1-iumyl)-1-oxoethyl]amino]-5-methyl-4-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[2-(3-hydroxypyridin-1-ium-1-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate Traditional Name: 2-[[2-(3-hydroxypyridin-1-ium-1-yl)acetyl]amino]-5-methyl-4-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C21H21N2O4S+ MolecularWeight: 397.46744

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=O)C[N+]3=CC=CC(=C3)O

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=O)C[N+]3=CC=CC(=C3)O

InChI

InChI=1S/C21H20N2O4S/c1-3-27-21(26)19-18(15-8-5-4-6-9-15)14(2)28-20(19)22-17(25)13-23-11-7-10-16(24)12-23/h4-12H,3,13H2,1-2H3,(H-,22,24,25,26)/p+1