methyl 5-piperazin-4-ium-1-yl-7-(trifluoromethyl)thieno[3,2-b]pyridin-4-ium-3-carboxylate

Systemtic Name: methyl 5-piperazin-4-ium-1-yl-7-(trifluoromethyl)thieno[3,2-b]pyridin-4-ium-3-carboxylate Openeye Name: methyl 5-piperazin-4-ium-1-yl-7-(trifluoromethyl)thieno[3,2-b]pyridin-4-ium-3-carboxylate CAS Name: 5-(1-piperazin-4-iumyl)-7-(trifluoromethyl)-3-thieno[3,2-b]pyridin-4-iumcarboxylic acid methyl ester IUPAC Name: methyl 5-piperazin-4-ium-1-yl-7-(trifluoromethyl)thieno[3,2-b]pyridin-4-ium-3-carboxylate Traditional Name: 5-piperazin-4-ium-1-yl-7-(trifluoromethyl)thieno[3,2-b]pyridin-4-ium-3-carboxylic acid methyl ester Formula: C14H16F3N3O2S+2 MolecularWeight: 347.35595

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CSC2=C1[NH+]=C(C=C2C(F)(F)F)N3CC[NH2+]CC3

Isomeric SMILES

COC(=O)C1=CSC2=C1[NH+]=C(C=C2C(F)(F)F)N3CC[NH2+]CC3

InChI

InChI=1S/C14H14F3N3O2S/c1-22-13(21)8-7-23-12-9(14(15,16)17)6-10(19-11(8)12)20-4-2-18-3-5-20/h6-7,18H,2-5H2,1H3/p+2