68908655 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 48 49 50 51 52 53 54 55 56 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 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 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 12 13 13 14 14 16 16 17 17 18 19 19 20 20 21 22 22 23 24 24 24 25 26 26 27 27 29 29 29 30 30 30 18 23 21 15 26 27 28 29 28 15 18 41 9 10 14 15 11 31 32 12 33 34 13 35 36 13 37 38 39 40 16 17 21 42 22 43 19 20 28 23 24 25 25 44 26 27 45 46 47 48 49 50 51 30 52 53 54 55 56 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 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 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 48 49 50 51 52 53 54 55 56 4.6783 9.9886 6.2619 2 4.3211 5.9674 6.2619 7.7619 8.6279 7.7619 9.4939 8.6279 9.4939 7.9356 6.7619 8.8753 7.1694 5.2619 4.6783 3.732 9.0489 7.3431 3.732 2.866 8.2829 2.866 2 4.9889 4.6318 3.9639 8.2294 9.0264 7.5498 7.1513 9.706 10.1045 9.0264 8.2294 10.1045 9.706 6.5719 9.3502 6.5868 6.8682 3.2646 2.4675 8.3905 2.4675 3.2646 1.788 1.3894 5.1787 5.0143 4.4254 3.5498 3.5024 -0.9917 -3.7066 -1.919 -0.687 2.3126 1.7745 -0.187 -1.053 -1.553 -0.053 -1.053 0.447 -0.053 -2.0378 -1.053 -2.3798 -2.6806 -0.187 0.6178 0.313 -3.3646 -3.6654 -0.687 0.813 -4.0074 -1.187 0.313 1.5683 3.2631 4.0074 -2.0279 -2.0279 0.5296 -0.1607 -1.6356 -0.9453 0.922 0.922 -0.1607 0.5296 0.35 -1.9812 -2.4685 -4.0639 1.288 1.288 -4.618 -1.6619 -1.6619 0.8956 0.2054 2.9711 3.751 4.4215 4.4689 3.5934 8 8 8 8 8 8 8 8 8 8 8 1 1 14 14 16 17 18 19 20 21 22 18 23 16 17 21 22 19 20 23 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 626 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A390040000000000000000000000000012000000034608000000000004801C000001F04100000000E00A1D80A328982C004088C0221D25800830080650819088811004CC808263AE0B59986318866C401E8E94798BCCA8F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[1-(3-fluorophenyl)cyclohexanecarbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[[1-(3-fluorophenyl)cyclohexyl]-oxomethyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[1-(3-fluorophenyl)cyclohexanecarbonyl]amino]-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[1-(3-fluorophenyl)cyclohexanecarbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[1-(3-fluorophenyl)cyclohexyl]carbonylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[1-(3-fluorophenyl)cyclohexanecarbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H26FNO4S/c1-2-29-21(26)19-17-9-12-28-14-18(17)30-20(19)25-22(27)23(10-4-3-5-11-23)15-7-6-8-16(24)13-15/h6-8,13H,2-5,9-12,14H2,1H3,(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NXPJYMKHIIRVSJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.15665765 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H26FNO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CCOC2)NC(=O)C3(CCCCC3)C4=CC(=CC=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CCOC2)NC(=O)C3(CCCCC3)C4=CC(=CC=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 92.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.15665765 30 0 0 0 0 0 0 0 1 -1