1046741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 9 9 9 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 18 18 18 19 20 21 21 21 22 23 23 23 25 25 25 26 27 27 28 28 29 30 30 30 15 20 16 16 16 17 17 17 24 30 26 29 22 24 14 15 31 14 22 32 16 17 19 19 20 21 24 23 25 33 34 26 35 36 37 38 39 40 27 28 41 29 42 43 44 45 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 6.2633 4.2222 4.2222 5.0883 7.6863 7.3203 6.3203 2.9511 8.1293 8.1863 3.4863 5.4543 6.4543 5.9543 5.4543 5.0883 6.8203 4.9543 4.6453 5.9543 4.3665 7.3203 6.5421 3.6942 4.7732 7.3203 6.5113 6.8203 7.8203 2 4.9173 6.1443 3.9358 3.8525 6.0405 6.9065 7.0436 4.2068 5.0254 5.3396 5.9216 6.4559 8.1847 2.1916 1.4103 1.8084 -1.8425 1.6113 0.6113 2.1113 -0.3887 0.9773 -0.7547 -2.2026 3.5651 1.4773 -0.5554 -0.2547 1.4773 0.6113 -1.2547 1.1113 0.1113 -2.7936 -1.8425 -2.7936 -3.6026 1.9773 -3.6026 -1.5335 -4.5162 2.9773 3.5651 4.5162 4.5162 -1.8936 0.0553 2.0142 -3.1566 -3.9493 -3.967 -4.1042 -3.2382 -4.7683 -5.0826 -4.264 3.3735 5.0177 5.0177 -1.304 -1.702 -2.4833 8 8 8 8 8 8 8 8 8 8 1 1 9 9 15 18 18 26 27 28 15 20 26 29 19 19 20 27 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 631 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B39C040000000000000000000000000012240000000000000000000000001E000001F04100000000C0CA1D812338D82C004488C02A9D2D802830880652819088811C64CC88E263AE4B5BF8719A8EEC513F8E9E69817020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-ethyl-5-methyl-2-[[2,2,2-trifluoro-1-(furan-2-carbonylamino)-1-(trifluoromethyl)ethyl]amino]thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-[[2-furanyl(oxo)methyl]amino]propan-2-yl]amino]-5-methyl-3-thiophenecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(furan-2-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(furan-2-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-ethyl-2-[[1,1,1,3,3,3-hexakis(fluoranyl)-2-(furan-2-ylcarbonylamino)propan-2-yl]amino]-5-methyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-ethyl-5-methyl-2-[[2,2,2-trifluoro-1-(2-furoylamino)-1-(trifluoromethyl)ethyl]amino]thiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16F6N2O4S/c1-4-9-8(2)30-13(11(9)14(27)28-3)25-15(16(18,19)20,17(21,22)23)24-12(26)10-6-5-7-29-10/h5-7,25H,4H2,1-3H3,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DCEOCQXIXZDLEN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 458.07349714 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16F6N2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 458.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(SC(=C1C(=O)OC)NC(C(F)(F)F)(C(F)(F)F)NC(=O)C2=CC=CO2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(SC(=C1C(=O)OC)NC(C(F)(F)F)(C(F)(F)F)NC(=O)C2=CC=CO2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 458.07349714 30 0 0 0 0 0 0 0 1 6