69448823 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 16 8 8 8 8 8 7 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 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 16 17 17 17 18 19 19 19 20 20 21 21 22 10 14 12 13 15 17 15 18 22 16 14 16 29 9 10 11 12 23 24 13 14 15 25 26 27 28 18 19 30 31 20 32 33 34 21 35 22 36 37 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 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 4.6783 2 4.3211 5.9674 8.3497 6.2619 6.2619 3.732 2.866 3.732 4.6783 2 2.866 5.2619 4.9889 6.7619 4.6318 7.7619 3.9639 8.3497 9.3007 9.3007 3.2646 2.4675 1.788 1.3894 2.4675 3.2646 6.5719 5.1787 5.0143 4.4254 3.5498 3.5024 8.1581 9.8023 9.8023 -2.0359 -1.7312 1.2684 0.7303 -2.9062 -2.9632 -1.2312 -0.7312 -0.2312 -1.7312 -0.4264 -0.7312 -2.2312 -1.2312 0.5241 -2.0972 2.2189 -2.0972 2.9632 -1.2882 -1.5972 -2.5972 0.2438 0.2438 -0.1486 -0.8388 -2.7061 -2.7061 -0.6942 1.9269 2.7068 3.3773 3.4247 2.5492 -0.6985 -1.2328 -2.9616 8 8 8 8 8 8 8 8 8 8 1 1 5 5 8 8 11 18 20 21 10 14 18 22 10 11 14 20 21 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 432 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 00000371C072380040000000000000000000000000012240000024000000000000004801E000001E04100000000C04A1D802328D82C004488C02A9D2D802830880652819088811C64CC80E263AE4B5BF8719A8E6C411F8E9C698370A0E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(furan-2-carbonylamino)-5,7-dihydro-4H-thieno[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-furanyl(oxo)methyl]amino]-5,7-dihydro-4H-thieno[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-(furan-2-carbonylamino)-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(furan-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(furan-2-ylcarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-furoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H15NO5S/c1-2-20-15(18)12-9-5-7-19-8-11(9)22-14(12)16-13(17)10-4-3-6-21-10/h3-4,6H,2,5,7-8H2,1H3,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RMYFKVFLRKIMLK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.06709375 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H15NO5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CCOC2)NC(=O)C3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CCOC2)NC(=O)C3=CC=CO3 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 2021.05.07 321.06709375 22 0 0 0 0 0 0 0 1 -1