2972205 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 47 16 16 9 9 9 8 8 7 7 7 6 6 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 1 1 2 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 15 16 16 17 18 18 21 21 21 22 22 23 23 24 24 25 25 26 26 28 28 28 29 29 29 14 15 24 28 19 19 19 20 27 29 14 16 13 31 32 20 21 33 12 13 14 17 19 15 20 17 18 30 22 23 24 34 35 25 36 26 37 38 39 27 40 27 41 42 43 44 45 46 47 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 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 47 8.1424 12.726 6.3301 5.3301 7.3301 10.226 2 6.3301 8.453 10.226 7.1962 6.3301 8.1424 7.1962 8.726 5.4641 5.4641 4.5981 6.3301 9.726 11.226 4.5981 3.732 11.726 3.732 2.866 2.866 13.226 2 4.9272 9.0597 8.039 9.916 11.8086 11.1183 5.135 3.732 11.1434 11.8336 3.732 2.3291 12.689 13.536 13.7629 1.38 2 2.62 -0.5547 -1.482 3.25 2.25 2.25 1.116 -2.25 -0.75 2.0053 -0.616 0.75 1.25 1.0547 -0.25 0.25 -0.25 0.75 -0.75 2.25 0.25 -0.616 -1.75 -0.25 -1.482 -2.25 -0.75 -1.75 -2.3481 -3.25 1.06 2.1331 2.4667 -1.153 -0.404 -0.0054 -2.06 0.37 -1.6941 -2.0926 -2.87 -0.44 -2.6581 -2.885 -2.0381 -3.25 -3.87 -3.25 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 11 11 11 12 13 16 18 18 22 23 25 26 14 15 14 16 12 13 14 17 15 17 22 23 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 561 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31806000000000000000000000000001200000003C400000000000005801FC00001F04100000000C0CC5DE16B2C7D2C81408AC032572540083D8A0652A380898B53E6CD80C26FAE4F5DB8435AC64D611E8E94798D9E38EA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-6-(4-methoxyphenyl)-N-[2-(methylthio)ethyl]-4-(trifluoromethyl)-2-thieno[2,3-b]pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-6-(4-methoxyphenyl)-<I>N</I>-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-azanyl-6-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-6-(4-methoxyphenyl)-N-[2-(methylthio)ethyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H18F3N3O2S2/c1-27-11-5-3-10(4-6-11)13-9-12(19(20,21)22)14-15(23)16(29-18(14)25-13)17(26)24-7-8-28-2/h3-6,9H,7-8,23H2,1-2H3,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WETZRMDJVYBBJP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.07925366 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H18F3N3O2S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)NCCSC)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)NCCSC)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 131 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.07925366 29 0 0 0 0 0 0 0 1 -1