[2-oxidanylidene-2-[phenethyl(thiophen-2-ylmethyl)amino]ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [2-oxidanylidene-2-[phenethyl(thiophen-2-ylmethyl)amino]ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-oxo-2-[phenethyl(2-thienylmethyl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-oxo-2-[phenethyl(thiophen-2-ylmethyl)amino]ethyl] ester IUPAC Name: [2-oxo-2-[phenethyl(thiophen-2-ylmethyl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-keto-2-[phenethyl(2-thenyl)amino]ethyl] ester Formula: C21H20N2O4S MolecularWeight: 396.4595

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCN(CC2=CC=CS2)C(=O)COC(=O)C3=CC=[N+](C=C3)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CCN(CC2=CC=CS2)C(=O)COC(=O)C3=CC=[N+](C=C3)[O-]

InChI

InChI=1S/C21H20N2O4S/c24-20(16-27-21(25)18-9-12-23(26)13-10-18)22(15-19-7-4-14-28-19)11-8-17-5-2-1-3-6-17/h1-7,9-10,12-14H,8,11,15-16H2