[2-[(5-methylthiophen-2-yl)methyl-phenethyl-amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [2-[(5-methylthiophen-2-yl)methyl-phenethyl-amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-[(5-methyl-2-thienyl)methyl-phenethyl-amino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-[(5-methyl-2-thiophenyl)methyl-phenethylamino]-2-oxoethyl] ester IUPAC Name: [2-[(5-methylthiophen-2-yl)methyl-phenethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-keto-2-[(5-methyl-2-thienyl)methyl-phenethyl-amino]ethyl] ester Formula: C22H22N2O4S MolecularWeight: 410.48608

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(S1)CN(CCC2=CC=CC=C2)C(=O)COC(=O)C3=CC=[N+](C=C3)[O-]

Isomeric SMILES

CC1=CC=C(S1)CN(CCC2=CC=CC=C2)C(=O)COC(=O)C3=CC=[N+](C=C3)[O-]

InChI

InChI=1S/C22H22N2O4S/c1-17-7-8-20(29-17)15-23(12-9-18-5-3-2-4-6-18)21(25)16-28-22(26)19-10-13-24(27)14-11-19/h2-8,10-11,13-14H,9,12,15-16H2,1H3