68905696 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 21 22 22 23 24 24 24 26 26 27 27 29 29 29 30 30 30 18 23 25 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 44 25 45 26 27 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 8.4565 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 9.6316 6.8682 3.2646 2.4675 2.4675 3.2646 1.788 1.3894 5.1787 5.0143 4.4254 3.5498 3.5024 -0.4993 -4.4998 -1.4266 -0.1946 2.805 2.2669 0.3054 -0.5606 -1.0606 0.4394 -0.5606 0.9394 0.4394 -1.5454 -0.5606 -1.8874 -2.1882 0.3054 1.1102 0.8054 -2.8722 -3.173 -0.1946 1.3054 -3.515 -0.6946 0.8054 2.0607 3.7555 4.4998 -1.5355 -1.5355 1.022 0.3318 -1.1432 -0.4529 1.4144 1.4144 0.3318 1.022 0.8424 -1.4888 -1.9761 -3.0842 -3.5715 1.7804 1.7804 -1.1695 -1.1695 1.388 0.6978 3.4635 4.2434 4.9139 4.9613 4.0858 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 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 618 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07A390040000000000000000000000000012000000034608000000000004801C000001F04100000000E00A1D80A328982C004088C0221D25800830080650819088811004CC808263AE0B59986318866C401E8E94798BCCA8F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[1-(4-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 2021.10.14 2-[[[1-(4-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 2021.10.14 ethyl 2-[[1-(4-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 2021.10.14 ethyl 2-[[1-(4-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 2021.10.14 ethyl 2-[[1-(4-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 2021.10.14 2-[[1-(4-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 2021.10.14 InChI=1S/C23H26FNO4S/c1-2-29-21(26)19-17-10-13-28-14-18(17)30-20(19)25-22(27)23(11-4-3-5-12-23)15-6-8-16(24)9-7-15/h6-9H,2-5,10-14H2,1H3,(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BGOBDEVHZXZSBG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.15665765 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H26FNO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC2=C1CCOC2)NC(=O)C3(CCCCC3)C4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC2=C1CCOC2)NC(=O)C3(CCCCC3)C4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.15665765 30 0 0 0 0 0 0 0 1 -1