68908446 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 16 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 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 3 4 4 5 6 6 6 7 7 7 7 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 20 21 21 22 23 23 23 24 25 25 26 26 17 22 14 25 26 27 50 27 14 17 38 8 9 13 14 10 28 29 11 30 31 12 32 33 12 34 35 36 37 15 16 20 39 21 40 19 19 22 23 27 24 41 24 42 25 26 43 44 45 46 47 48 49 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 2 1 1 2 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 4.6783 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 3.732 4.6783 9.0489 7.3431 3.732 2.866 8.2829 2.866 2 4.9889 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 8.3905 2.4675 3.2646 1.788 1.3894 4.5137 -0.439 -1.3663 -0.1342 2.8653 2.3272 0.3658 -0.5002 -1.0002 0.4998 -0.5002 0.9998 0.4998 -1.485 -0.5002 -1.827 -2.1278 0.3658 0.8658 1.1705 -2.8118 -3.1126 -0.1342 1.3658 -3.4547 -0.6342 0.8658 2.121 -1.4752 -1.4752 1.0824 0.3921 -1.0828 -0.3926 1.4747 1.4747 0.3921 1.0824 0.9027 -1.4285 -1.9158 -3.0239 -3.5112 1.8407 1.8407 -4.0652 -1.1092 -1.1092 1.4484 0.7581 3.4547 8 8 8 8 8 8 8 8 8 8 8 1 1 13 13 15 16 17 18 18 20 21 17 22 15 16 20 21 19 19 22 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 556 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A380040000000000000000000000000012000000034608000000000004801C000001E04100800000E00A1D802308982C006088C0221D25800830080650819088811004CC808263AE0B59986718866C401E8F94798BCCA8F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1-phenylcyclohexanecarbonyl)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 2021.10.14 2-[[oxo-(1-phenylcyclohexyl)methyl]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 2021.10.14 2-[(1-phenylcyclohexanecarbonyl)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 2021.10.14 2-[(1-phenylcyclohexanecarbonyl)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 2021.10.14 2-[(1-phenylcyclohexyl)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 2021.10.14 2-[(1-phenylcyclohexanecarbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H23NO4S/c23-19(24)17-15-9-12-26-13-16(15)27-18(17)22-20(25)21(10-5-2-6-11-21)14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2,(H,22,25)(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DMPZFJAJZJWDHH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.13477939 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H23NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(CC1)(C2=CC=CC=C2)C(=O)NC3=C(C4=C(S3)COCC4)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(CC1)(C2=CC=CC=C2)C(=O)NC3=C(C4=C(S3)COCC4)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.13477939 27 0 0 0 0 0 0 0 1 -1