1982446 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 51 52 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 1 1 1 1 1 1 1 1 2 2 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 13 14 14 14 15 15 17 18 18 19 19 21 21 21 22 22 22 24 24 24 25 25 25 17 20 13 19 16 23 24 23 16 20 41 8 9 16 26 10 27 28 11 29 30 12 31 32 12 33 34 35 36 14 21 22 15 37 38 17 18 19 20 23 39 40 42 43 44 45 46 47 25 48 49 50 51 52 1 1 1 1 2 1 1 2 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 1 1 2 1 1 2 1 1 1 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 51 52 5.6783 3 7.2619 5.3211 6.9674 7.2619 8.7619 9.2619 9.2619 10.2619 10.2619 10.7619 3 3.866 4.732 7.7619 4.732 5.6783 3.866 6.2619 2 2.5 5.9889 5.6318 4.9639 8.4519 8.6793 9.3695 9.3695 8.6793 10.1542 10.8445 10.8445 10.1542 11.2368 11.2368 4.2646 3.4675 3.4675 4.2646 7.5719 2 1.38 2 3.0369 2.19 1.9631 6.1787 6.0143 5.4254 4.5498 4.5024 -2.0359 -1.7312 -2.9632 1.2684 0.7303 -1.2312 -2.0972 -2.9632 -1.2312 -2.9632 -1.2312 -2.0972 -0.7312 -0.2312 -0.7312 -2.0972 -1.7312 -0.4264 -2.2312 -1.2312 -0.7312 0.1349 0.5241 2.2189 2.9632 -2.6341 -3.1753 -3.5738 -0.6206 -1.0191 -3.5738 -3.1753 -1.0191 -0.6206 -2.4957 -1.6987 0.2438 0.2438 -2.7061 -2.7061 -0.6942 -0.1112 -0.7312 -1.3512 0.4449 0.6718 -0.1751 1.9269 2.7068 3.3773 3.4247 2.5492 8 8 8 8 8 1 1 15 15 18 17 20 17 18 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 504 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 00000371E07A3800400000000000000000000000000120000000344000000000000048018000001E04100000000D44A1D802028982C004088C0201D05800830080650819008811004CC808263AE0B49986118866D401E8E94798FC1ECE80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(cyclohexanecarbonylamino)-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-[[cyclohexyl(oxo)methyl]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-(cyclohexanecarbonylamino)-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-(cyclohexanecarbonylamino)-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-(cyclohexylcarbonylamino)-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-(cyclohexanecarbonylamino)-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/C19H27NO4S/c1-4-23-18(22)15-13-10-19(2,3)24-11-14(13)25-17(15)20-16(21)12-8-6-5-7-9-12/h12H,4-11H2,1-3H3,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KIMKKYFCULQZGX-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 2021.05.07 365.16607952 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H27NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C3CCCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C3CCCCC3 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 2021.05.07 365.16607952 25 0 0 0 0 0 0 0 1 -1