1068324 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 35 16 8 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 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 19 20 20 20 21 22 22 22 23 23 24 24 25 12 17 9 13 18 20 18 19 21 25 17 19 36 10 14 15 11 26 27 12 16 13 28 29 30 31 32 33 34 35 17 18 21 22 37 38 23 39 40 41 24 42 25 43 1 1 1 1 1 1 1 2 2 1 1 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 2 1 1 1 1 1 2 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 11.1097 5.6783 3 5.3211 6.9674 7.2619 9.3497 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 9.3497 10.3007 10.3007 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 6.1787 6.0143 5.4254 4.5498 4.5024 9.1581 10.8023 -3.0741 -1.925 -1.6203 1.3793 0.8412 -2.8523 -2.7953 -1.1203 -0.6203 -0.1203 -0.6203 -1.6203 -2.1203 -0.6203 0.2457 -0.3156 -1.1203 0.635 -1.9863 2.3298 -1.9863 3.0741 -1.1773 -1.4863 -2.4863 0.3547 0.3547 -2.5952 -2.5952 -0.0003 -0.6203 -1.2403 0.5557 0.7827 -0.0643 -0.5833 2.0378 2.8177 3.4882 3.5356 2.66 -0.5876 -1.1219 8 8 8 8 8 8 8 8 8 8 2 2 7 7 11 11 16 21 23 24 12 17 21 25 12 16 17 23 24 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 531 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A380040100000000000000000000000012240000024000000000000004801E000001E04500000012C44A1D802328D82C004488C02A1D2580283088065281D088811C64CE80E263AE4B4BF8719A8E6C411F8EBD7987F1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[(5-bromofuran-2-carbonyl)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-[[(5-bromo-2-furanyl)-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-[(5-bromofuran-2-carbonyl)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-[(5-bromofuran-2-carbonyl)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-[(5-bromanylfuran-2-yl)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-[(5-bromo-2-furoyl)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/C17H18BrNO5S/c1-4-22-16(21)13-9-7-17(2,3)23-8-11(9)25-15(13)19-14(20)10-5-6-12(18)24-10/h5-6H,4,7-8H2,1-3H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GAIGENRJQXZCMC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.00891 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H18BrNO5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.3 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=C(O3)Br 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=C(O3)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.00891 25 0 0 0 0 0 0 0 1 -1