8069840 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 16 8 8 8 8 8 7 7 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 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 20 20 20 21 21 21 22 22 22 23 24 24 25 25 26 12 17 9 13 18 20 18 19 23 26 17 19 37 19 21 40 10 14 15 11 27 28 12 16 13 29 30 31 32 33 34 35 36 17 18 22 38 39 23 41 42 43 44 45 24 25 46 26 47 48 1 1 1 1 1 1 2 2 1 1 1 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 1 1 1 1 1 2 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 47 48 5.6783 3 5.3211 6.9674 7.2619 10.8497 7.2619 8.7619 3 3.866 4.732 4.732 3.866 2 2.5 5.6783 6.2619 5.9889 7.7619 5.6318 9.2619 4.9639 10.2619 10.8497 11.8007 11.8007 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 6.1787 6.0143 9.0719 8.6793 9.3695 5.4254 4.5498 4.5024 10.6581 12.3023 12.3023 -1.6314 -1.3267 1.6729 1.1348 -2.5587 -1.7497 -0.8267 -1.6927 -0.3267 0.1733 -0.3267 -1.3267 -1.8266 -0.3267 0.5394 -0.0219 -0.8267 0.9286 -1.6927 2.6234 -2.5587 3.3677 -2.5587 -3.3677 -3.0587 -2.0587 0.6483 0.6483 -2.3016 -2.3016 0.2933 -0.3267 -0.9467 0.8494 1.0763 0.2294 -0.2897 2.3314 3.1113 -1.1557 -2.7708 -3.1693 3.7818 3.8292 2.9537 -3.9574 -3.4231 -1.6943 8 8 8 8 8 8 8 8 8 8 1 1 6 6 11 11 16 23 24 25 12 17 23 26 12 16 17 24 25 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 530 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E07B380040000000000000000000000000012240000024000000000000004801E000001E04100000000C44E1D806338D82C004488C02A8D2D8008308806528190888918E4CC88E263AE4B5BB8719A8EEC61378E9E7987D1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 ethyl 2-(2-furylmethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[[(2-furanylmethylamino)-oxomethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 ethyl 2-(furan-2-ylmethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 ethyl 2-(furan-2-ylmethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(2-furfurylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C18H22N2O5S/c1-4-23-16(21)14-12-8-18(2,3)25-10-13(12)26-15(14)20-17(22)19-9-11-6-5-7-24-11/h5-7H,4,8-10H2,1-3H3,(H2,19,20,22) InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 YHXZRRQEHFNKRV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 378.124943 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C18H22N2O5S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 378.44268 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)NCC3=CC=CO3 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)NCC3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 118 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 378.124943 26 0 0 0 0 0 0 0 1 7