[2-[(2-ethoxycarbonyl-5-phenyl-thiophen-3-yl)amino]-2-oxidanylidene-ethyl] 2-azanylpyridin-1-ium-3-carboxylate

Systemtic Name: [2-[(2-ethoxycarbonyl-5-phenyl-thiophen-3-yl)amino]-2-oxidanylidene-ethyl] 2-azanylpyridin-1-ium-3-carboxylate Openeye Name: [2-[(2-ethoxycarbonyl-5-phenyl-3-thienyl)amino]-2-oxo-ethyl] 2-aminopyridin-1-ium-3-carboxylate CAS Name: 2-amino-3-pyridin-1-iumcarboxylic acid [2-[(2-ethoxycarbonyl-5-phenyl-3-thiophenyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-aminopyridin-1-ium-3-carboxylate Traditional Name: 2-aminopyridin-1-ium-3-carboxylic acid [2-[(2-carbethoxy-5-phenyl-3-thienyl)amino]-2-keto-ethyl] ester Formula: C21H20N3O5S+ MolecularWeight: 426.4656

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=C(S1)C2=CC=CC=C2)NC(=O)COC(=O)C3=C([NH+]=CC=C3)N

Isomeric SMILES

CCOC(=O)C1=C(C=C(S1)C2=CC=CC=C2)NC(=O)COC(=O)C3=C([NH+]=CC=C3)N

InChI

InChI=1S/C21H19N3O5S/c1-2-28-21(27)18-15(11-16(30-18)13-7-4-3-5-8-13)24-17(25)12-29-20(26)14-9-6-10-23-19(14)22/h3-11H,2,12H2,1H3,(H2,22,23)(H,24,25)/p+1