44143165 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 9 9 9 9 8 8 8 7 7 7 7 6 6 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 2 3 4 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27 28 29 29 30 31 31 31 32 17 19 28 32 32 32 15 16 33 47 33 18 20 36 14 24 18 21 17 24 14 16 22 15 17 23 19 34 35 21 26 28 25 37 27 38 31 27 39 29 40 41 30 30 42 43 44 45 46 33 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 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 5.2557 5.3342 3.1934 2.8274 4.1934 3.1333 5.4255 4.5594 7.4715 4.3183 5.9352 5.6607 2.6333 3.6333 3.9423 2.3243 4.9577 6.5294 6.2314 7.4626 6.508 1.9483 1.3089 5.3388 0.9278 8.1979 0.606 6.2888 7.9787 7.0242 6.005 3.6934 4.5594 6.2602 6.8463 7.9766 2.1467 1.1241 0.5148 8.7898 0 8.4346 6.8883 5.5427 6.4181 6.4674 5.9624 3.922 7.9787 12.7172 11.3512 10.9852 3.3229 11.8512 13.3512 5.413 0.9994 5.8926 2.1987 1.7841 1.7841 2.7352 2.7352 2.9674 5.0957 4.1412 6.4071 6.7051 0.9994 2.9674 1.2081 1.2081 7.0847 2.1987 7.6807 8.0604 8.3584 0.4623 11.8512 12.3512 3.5218 4.062 5.0536 0.412 3.5592 0.7457 6.9 2.33 8.4806 8.9633 0.0493 0 0.8754 12.1612 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 9 10 10 11 11 12 12 13 13 13 14 15 16 20 20 21 22 23 25 26 28 29 15 16 18 20 14 24 18 21 17 24 14 16 22 15 17 23 21 26 28 25 27 27 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 597 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB1C04000000000000000000000000001624000003C608000000000005801FE00001F04100800000C0C85DF18B3DFF6C99648A803A6F26C0482D82DE77AB0099933B77CD88E6EBAE4FDFB973DACEED01BF8E9E798D9A28E00000000000800200000000000100040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(4-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]-2-methyl-benzofuro[3,2-d]pyrimidine;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(4-fluoro-1H-benzimidazol-2-yl)methylthio]-2-methylbenzofuro[3,2-d]pyrimidine;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(4-fluoro-1<I>H</I>-benzimidazol-2-yl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(4-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(4-fluoranyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(4-fluoro-1H-benzimidazol-2-yl)methylthio]-2-methyl-benzofuro[3,2-d]pyrimidine;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H13FN4OS.C2HF3O2/c1-10-21-16-11-5-2-3-8-14(11)25-18(16)19(22-10)26-9-15-23-13-7-4-6-12(20)17(13)24-15;3-2(4,5)1(6)7/h2-8H,9H2,1H3,(H,23,24);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NQASYPTXSVSVES-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.07227414 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H14F4N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=C(C(=N1)SCC3=NC4=C(N3)C=CC=C4F)OC5=CC=CC=C52.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=C(C(=N1)SCC3=NC4=C(N3)C=CC=C4F)OC5=CC=CC=C52.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.07227414 33 0 0 0 0 0 0 0 2 -1