69446922 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 16 9 9 8 8 8 8 7 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 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 17 18 18 19 19 19 20 20 21 21 22 22 22 23 24 24 11 15 23 25 13 14 16 19 16 17 15 17 32 10 11 12 13 26 27 14 15 16 28 29 30 31 18 20 21 22 33 34 23 35 24 36 37 38 39 25 25 40 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 4.6783 9.7619 10.7619 2 4.3211 5.9674 6.2619 6.2619 3.732 2.866 3.732 4.6783 2 2.866 5.2619 4.9889 6.7619 7.7619 4.6318 8.2619 8.2619 3.9639 9.2619 9.2619 9.7619 3.2646 2.4675 1.788 1.3894 2.4675 3.2646 6.5719 5.1787 5.0143 7.9519 7.9519 4.4254 3.5498 3.5024 9.5719 -1.6029 -3.3962 -1.6642 -1.2982 1.7014 1.1633 -2.5302 -0.7982 -0.2982 0.2018 -1.2982 0.0066 -0.2982 -1.7982 -0.7982 0.9571 -1.6642 -1.6642 2.6519 -2.5302 -0.7982 3.3962 -2.5302 -0.7982 -1.6642 0.6768 0.6768 0.2845 -0.4058 -2.2731 -2.2731 -0.2612 2.3599 3.1398 -3.0671 -0.2612 3.8103 3.8577 2.9822 -0.2612 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 12 18 18 20 21 23 24 11 15 11 12 15 20 21 23 24 25 25 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 509 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A398040000000000000000000000000012000000034400000000000004801C000001F04100000000C00A1D80A328982C004088C0221D25800830080650819088811004CC808263AE0B59986318866C401E8E9C798BC0A8E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[(3,4-difluorobenzoyl)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-[[(3,4-difluorophenyl)-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-[(3,4-difluorobenzoyl)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-[(3,4-difluorobenzoyl)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-[[3,4-bis(fluoranyl)phenyl]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-[(3,4-difluorobenzoyl)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/C17H15F2NO4S/c1-2-24-17(22)14-10-5-6-23-8-13(10)25-16(14)20-15(21)9-3-4-11(18)12(19)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WDVRZQLBJQLCJR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.06898546 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H15F2NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CCOC2)NC(=O)C3=CC(=C(C=C3)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CCOC2)NC(=O)C3=CC(=C(C=C3)F)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 2021.05.07 367.06898546 25 0 0 0 0 0 0 0 1 -1