methyl 2-[[1,1,1,3,3,3-hexakis(fluoranyl)-2-[(4-methylphenyl)carbonylamino]propan-2-yl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

Systemtic Name: methyl 2-[[1,1,1,3,3,3-hexakis(fluoranyl)-2-[(4-methylphenyl)carbonylamino]propan-2-yl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate Openeye Name: methyl 6-methyl-2-[[2,2,2-trifluoro-1-[(4-methylbenzoyl)amino]-1-(trifluoromethyl)ethyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate CAS Name: 2-[[1,1,1,3,3,3-hexafluoro-2-[[(4-methylphenyl)-oxomethyl]amino]propan-2-yl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[1,1,1,3,3,3-hexafluoro-2-[(4-methylbenzoyl)amino]propan-2-yl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate Traditional Name: 6-methyl-2-[[2,2,2-trifluoro-1-(p-toluoylamino)-1-(trifluoromethyl)ethyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylic acid methyl ester Formula: C21H22F6N3O3S+ MolecularWeight: 510.473099

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)NC(C(F)(F)F)(C(F)(F)F)NC2=C(C3=C(S2)C[NH+](CC3)C)C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)NC(C(F)(F)F)(C(F)(F)F)NC2=C(C3=C(S2)C[NH+](CC3)C)C(=O)OC

InChI

InChI=1S/C21H21F6N3O3S/c1-11-4-6-12(7-5-11)16(31)28-19(20(22,23)24,21(25,26)27)29-17-15(18(32)33-3)13-8-9-30(2)10-14(13)34-17/h4-7,29H,8-10H2,1-3H3,(H,28,31)/p+1