8031181 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 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 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 23 23 24 24 25 12 17 9 13 18 21 18 19 22 25 17 19 36 19 20 37 10 14 15 11 26 27 12 16 13 28 29 30 31 32 33 34 35 17 18 22 38 39 40 41 42 23 24 43 25 44 45 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 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 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 9.2619 5.6318 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 9.0719 8.6793 9.3695 6.2211 5.8244 5.0424 10.6581 12.3023 12.3023 -1.2592 -0.9545 2.045 1.507 -2.1866 -1.3775 -0.4545 -1.3205 0.0455 0.5455 0.0455 -0.9545 -1.4545 0.0455 0.9115 0.3502 -0.4545 1.3008 -1.3205 -2.1866 2.9956 -2.1866 -2.9956 -2.6866 -1.6866 1.0204 1.0204 -1.9294 -1.9294 0.6655 0.0455 -0.5745 1.2215 1.4485 0.6015 0.0824 -0.7836 -2.3986 -2.7971 2.803 3.5849 3.1882 -3.5852 -3.051 -1.3221 8 8 8 8 8 8 8 8 8 8 1 1 6 6 11 11 16 22 23 24 12 17 22 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 2021.05.07 515 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 2 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 00000371E07B380040000000000000000000000000012240000024000000000000004801E000001E04100000000C44E1D806338D82C004488C02A8D2D8008308806528190888918E4CC88E263AE4B5BB8719A8EEC61378E9E7987D1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-(2-furylmethylcarbamoylamino)-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-furanylmethylamino)-oxomethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-(furan-2-ylmethylcarbamoylamino)-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 methyl 2-(furan-2-ylmethylcarbamoylamino)-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 methyl 2-(furan-2-ylmethylcarbamoylamino)-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-furfurylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H20N2O5S/c1-17(2)7-11-12(9-24-17)25-14(13(11)15(20)22-3)19-16(21)18-8-10-5-4-6-23-10/h4-6H,7-9H2,1-3H3,(H2,18,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GBDVPKDZKMDIGI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.10929292 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H20N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(CO1)SC(=C2C(=O)OC)NC(=O)NCC3=CC=CO3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(CO1)SC(=C2C(=O)OC)NC(=O)NCC3=CC=CO3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.10929292 25 0 0 0 0 0 0 0 1 -1