ethyl 4-(4-methylphenyl)-2-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]thiophene-3-carboxylate

Systemtic Name: ethyl 4-(4-methylphenyl)-2-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-4-(p-tolyl)thiophene-3-carboxylate CAS Name: 4-(4-methylphenyl)-2-[[2-[(1-oxido-2-pyridin-1-iumyl)thio]-1-oxoethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(4-methylphenyl)-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate Traditional Name: 2-[[2-[(1-oxidopyridin-1-ium-2-yl)thio]acetyl]amino]-4-(p-tolyl)thiophene-3-carboxylic acid ethyl ester Formula: C21H20N2O4S2 MolecularWeight: 428.5245

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=O)CSC3=CC=CC=[N+]3[O-]

Isomeric SMILES

CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=O)CSC3=CC=CC=[N+]3[O-]

InChI

InChI=1S/C21H20N2O4S2/c1-3-27-21(25)19-16(15-9-7-14(2)8-10-15)12-29-20(19)22-17(24)13-28-18-6-4-5-11-23(18)26/h4-12H,3,13H2,1-2H3,(H,22,24)