69739133 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 16 8 8 8 8 8 8 8 8 7 7 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 2 2 3 3 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 21 22 23 24 24 26 26 27 15 19 12 17 20 37 20 22 27 21 23 25 41 25 16 21 35 19 23 36 13 16 28 14 29 30 15 18 17 31 32 33 34 19 20 22 24 25 26 38 27 39 40 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 12 2 13 16 28 3 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 9.725 7.0468 9.3679 11.0142 3.4782 4.4487 11.3087 13.3087 13.3087 5.3147 11.3087 7.0468 7.9128 8.7788 8.7788 6.1808 7.9128 9.725 10.3087 10.0357 4.4487 3.5827 11.8087 2.6691 12.8087 2 2.5 6.5098 8.3113 7.5143 6.5793 5.7822 7.5143 8.3113 5.3147 11.6187 9.5605 2.5402 1.3834 2.2478 13.9287 -1.4832 -1.1784 1.8211 1.2831 -1.1729 1.3216 -2.4105 -2.4105 -0.6784 -0.1784 -0.6784 -0.1784 0.3216 -0.1784 -1.1784 0.3216 -1.6784 0.1263 -0.6784 1.0768 0.3216 -0.1784 -1.5444 0.2283 -1.5444 -0.5148 -1.3808 -0.4884 0.7965 0.7965 0.7965 0.7965 -2.1534 -2.1534 -0.7984 -0.1415 2.4105 0.8348 -0.45 -1.9472 -2.4105 8 8 8 8 3 8 8 8 8 8 8 1 1 5 5 12 14 14 18 22 24 26 15 19 22 27 16 15 18 19 24 26 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 630 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371C07B3C0040000000000000000000000000012240000024000000000000004801E000001E04100800000C14E1D806308D82C006488C02A9D2D802830880652819088891CE4CC80E263AE4B5BF8759A8E6D611F8F9C7987F0E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(furan-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[[2-furanyl(oxo)methyl]amino]methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(furan-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(furan-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(carboxycarbonylamino)-5-[(furan-2-ylcarbonylamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(2-furoylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H14N2O8S/c19-12(9-2-1-3-25-9)17-5-7-4-8-10(6-26-7)27-14(11(8)15(21)22)18-13(20)16(23)24/h1-3,7H,4-6H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MKKRHVZHHQXESJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.04708658 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H14N2O8S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(OCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O)CNC(=O)C3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(OCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O)CNC(=O)C3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 183 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.04708658 27 1 0 1 0 0 0 0 1 -1