1888977 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 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 18 19 19 19 20 20 21 21 21 22 23 23 24 24 25 25 26 22 11 16 8 12 17 19 17 18 16 18 37 9 13 14 10 27 28 11 15 12 29 30 31 32 33 34 35 36 16 17 20 21 38 39 22 23 41 42 43 24 25 40 26 44 26 45 46 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 41 42 43 44 45 46 8.7619 5.6783 3 5.3211 6.9674 7.2619 7.2619 3 3.866 4.732 4.732 3.866 2 2.5 5.6783 6.2619 5.9889 7.7619 5.6318 8.7619 4.9639 9.2619 9.2619 10.2619 10.2619 10.7619 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 6.1787 6.0143 8.9519 5.4254 4.5498 4.5024 10.5719 10.5719 11.3819 -3.3962 -1.6029 -1.2982 1.7014 1.1633 -2.5302 -0.7982 -0.2982 0.2018 -0.2982 -1.2982 -1.7982 -0.2982 0.5679 0.0066 -0.7982 0.9571 -1.6642 2.6519 -1.6642 3.3962 -2.5302 -0.7982 -2.5302 -0.7982 -1.6642 0.6768 0.6768 -2.2731 -2.2731 0.3219 -0.2982 -0.9182 0.8779 1.1048 0.2579 -0.2612 2.3599 3.1398 -0.2612 3.8103 3.8577 2.9822 -3.0671 -0.2612 -1.6642 8 8 8 8 8 8 8 8 8 8 8 2 2 10 10 15 20 20 22 23 24 25 11 16 11 15 16 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 544 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07A380040100000000000000000000000012000000034400000000000004801C000001E0450000001AC44A1D802328982C004088C0221D2580083008065081D088811004CE808263AE0B59986318866C401E8EBD798FC1ECE80000000000080000000000000010000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[(2-bromobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(2-bromophenyl)-oxomethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[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-[(2-bromobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[(2-bromobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[(2-bromophenyl)carbonylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2-bromobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20BrNO4S/c1-4-24-18(23)15-12-9-19(2,3)25-10-14(12)26-17(15)21-16(22)11-7-5-6-8-13(11)20/h5-8H,4,9-10H2,1-3H3,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DDNKMUWJBAXESG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.02964 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20BrNO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C3=CC=CC=C3Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C3=CC=CC=C3Br 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 2021.05.07 437.02964 26 0 0 0 0 0 0 0 1 -1