22333432 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 16 8 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 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 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 20 21 21 21 23 23 23 24 24 24 25 26 26 27 27 28 13 18 10 14 19 21 19 20 22 25 28 18 20 39 22 24 42 11 15 16 12 29 30 13 17 14 31 32 33 34 35 36 37 38 18 19 22 23 40 41 43 44 45 25 46 47 26 27 48 28 49 50 1 1 1 1 1 1 2 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 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 49 50 5.6783 3 5.3211 6.9674 7.2619 9.2619 10.3551 7.2619 9.2619 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 10.2619 10.7619 11.7564 11.9643 11.0983 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 10.8445 10.1542 12.1713 12.5307 11.0335 -0.8115 -0.5068 2.4927 1.9547 -1.7389 -0.0068 -3.5184 -0.0068 -1.7389 0.4932 0.9932 0.4932 -0.5068 -1.0068 0.4932 1.3592 0.7979 -0.0068 1.7484 -0.8728 3.4433 -0.8728 4.1876 -1.7389 -2.6049 -2.7094 -3.6876 -4.1876 1.4681 1.4681 -1.4818 -1.4818 1.1132 0.4932 -0.1268 1.6692 1.8962 1.0492 0.5301 3.1512 3.9312 -2.2758 4.6016 4.649 3.7735 -1.5268 -1.1283 -2.2487 -3.9397 -4.8042 8 8 8 8 8 8 8 8 8 8 1 1 7 7 12 12 17 25 26 27 13 18 25 28 13 17 18 26 27 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 613 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000012240000024000000000000004801E000001E04100000000C44E1D806328D82C004488C02A9D2D8008308806528190888918E4CC80E663AE4B5BB9719A8E6C611F8E9C7987D1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[2-(2-furylmethylamino)-2-oxo-acetyl]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-(2-furanylmethylamino)-1,2-dioxoethyl]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-(furan-2-ylmethylamino)-2-oxoacetyl]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-(furan-2-ylmethylamino)-2-oxoacetyl]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-(furan-2-ylmethylamino)-2-oxidanylidene-ethanoyl]amino]-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-(2-furfurylamino)-2-keto-acetyl]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/C19H22N2O6S/c1-4-25-18(24)14-12-8-19(2,3)27-10-13(12)28-17(14)21-16(23)15(22)20-9-11-6-5-7-26-11/h5-7H,4,8-10H2,1-3H3,(H,20,22)(H,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ONGZIRNSSZNKCB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.11985760 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H22N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C(=O)NCC3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C(=O)NCC3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 135 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.11985760 28 0 0 0 0 0 0 0 1 -1