68909845 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 8 8 8 8 7 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 1 1 1 1 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 18 18 18 19 20 21 21 21 22 22 23 23 24 24 25 25 17 20 26 14 24 25 27 47 27 14 17 36 9 10 13 28 11 14 29 12 30 31 12 32 33 34 35 15 16 22 37 23 38 19 19 20 21 27 24 25 39 40 26 41 26 42 43 44 45 46 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 8 9 10 13 28 3 1 9 8 11 14 29 3 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 4.6783 7.1136 6.2619 2 4.3211 5.9674 6.2619 8.3497 7.7619 9.3007 8.3497 9.3007 8.0406 6.7619 8.7098 7.0625 5.2619 3.732 4.6783 3.732 2.866 8.4008 6.7535 2.866 2 7.4226 4.9889 8.7881 7.4804 9.4296 9.9173 8.6018 7.8127 9.9173 9.4296 6.5719 9.3162 6.6476 3.2646 2.4675 8.8156 6.147 2.4675 3.2646 1.788 1.3894 4.5137 0.3905 -4.2841 -0.5369 0.6952 3.6948 3.1567 1.1952 -0.4798 0.3292 -0.1708 1.1382 0.8292 -1.4309 0.3292 -2.174 -1.6388 1.1952 1.6952 1.9999 0.6952 2.1952 -3.1251 -2.5899 0.1952 1.6952 -3.333 2.9504 -0.9183 -0.2233 -0.7773 -0.106 1.7046 1.4482 0.7644 1.4356 1.7321 -2.0451 -1.1781 2.6701 2.6701 -3.5858 -2.7188 -0.2798 -0.2798 2.2778 1.5875 4.2841 8 8 3 3 8 8 8 8 8 8 8 8 8 1 1 8 9 13 13 15 16 17 18 18 22 23 17 20 13 14 15 16 22 23 19 19 20 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 568 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A39004000000000000000000000000001A200000034400000000000004801C000001F04100800000D00A1D80A308982C006088C0221D25800830080650819088811004CC808263AE0B59986718866D401E8F94798BCCA8E80000000000000000000000000000000000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-fluorophenyl)cyclopentanecarbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[[2-(4-fluorophenyl)cyclopentyl]-oxomethyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-fluorophenyl)cyclopentanecarbonyl]amino]-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-fluorophenyl)cyclopentanecarbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-fluorophenyl)cyclopentyl]carbonylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-fluorophenyl)cyclopentanecarbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20FNO4S/c21-12-6-4-11(5-7-12)13-2-1-3-14(13)18(23)22-19-17(20(24)25)15-8-9-26-10-16(15)27-19/h4-7,13-14H,1-3,8-10H2,(H,22,23)(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YFJZPSROAOZODZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.10970745 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20FNO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(C(C1)C(=O)NC2=C(C3=C(S2)COCC3)C(=O)O)C4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(C(C1)C(=O)NC2=C(C3=C(S2)COCC3)C(=O)O)C4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.10970745 27 2 0 2 0 0 0 0 1 -1