ethyl 2-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylpropanoylamino]-5-phenyl-thiophene-3-carboxylate

Systemtic Name: ethyl 2-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylpropanoylamino]-5-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoylamino]-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[2-[(1-oxido-2-pyridin-1-iumyl)thio]-1-oxopropyl]amino]-5-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate Traditional Name: 2-[2-[(1-oxidopyridin-1-ium-2-yl)thio]propanoylamino]-5-phenyl-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(=C1)C2=CC=CC=C2)NC(=O)C(C)SC3=CC=CC=[N+]3[O-]

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=O)C(C)SC3=CC=CC=[N+]3[O-]

InChI

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