69739110 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 8 8 8 7 7 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 2 2 3 3 4 5 6 7 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 23 24 24 26 26 27 27 28 29 15 19 12 17 20 40 20 21 22 25 45 28 29 25 16 21 37 19 22 38 13 16 30 14 31 32 15 18 17 33 34 35 36 19 20 23 25 24 39 26 41 27 28 29 42 43 44 1 1 1 1 1 1 2 2 2 1 1 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 1 2 1 1 1 1 2 2 1 1 1 12 2 13 16 30 3 1 23 21 39 24 26 41 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 42 43 44 45 11.4571 8.7788 11.0999 12.7463 6.1808 13.0407 15.0407 2.5 15.0407 7.0468 13.0407 8.7788 9.6448 10.5109 10.5109 7.9128 9.6448 11.4571 12.0407 11.7678 6.1808 13.5407 5.3147 4.4487 14.5407 3.5827 2.6691 3.4782 2 8.2419 10.0434 9.2463 8.3113 7.5143 9.2463 10.0434 7.0468 13.3507 5.3147 11.2925 4.4487 2.5402 3.9389 1.3834 15.6607 -1.4832 -1.1784 1.8211 1.2831 1.3216 -2.4105 -2.4105 -1.3808 -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 -1.5444 -0.1784 0.3216 -1.5444 -0.1784 0.2283 -1.1729 -0.5148 -0.4884 0.7965 0.7965 0.7965 0.7965 -2.1534 -2.1534 -0.7984 -0.1415 -0.7984 2.4105 0.9416 0.8348 -1.5878 -0.45 -2.4105 8 8 8 8 3 8 8 8 1 8 8 8 1 1 8 8 12 14 14 18 23 26 26 27 15 19 28 29 16 15 18 19 24 27 28 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 699 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3C0040000000000000000000000000012240000024000000000000004801E000001E04100800000C14E1D806308D82C006488C0229D2D802830880652819088891CE4CC80E263AE4B5BB8759A8E6D611F8F9C7987C0E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[3-(3-furyl)prop-2-enoylamino]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-[[[3-(3-furanyl)-1-oxoprop-2-enyl]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-[[3-(furan-3-yl)prop-2-enoylamino]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-[[3-(furan-3-yl)prop-2-enoylamino]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-[[3-(furan-3-yl)prop-2-enoylamino]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-[[[3-(3-furyl)acryloyl]amino]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/C18H16N2O8S/c21-13(2-1-9-3-4-27-7-9)19-6-10-5-11-12(8-28-10)29-16(14(11)17(23)24)20-15(22)18(25)26/h1-4,7,10H,5-6,8H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RIWAMVWNGIZYID-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.06273665 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16N2O8S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.4 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)C=CC3=COC=C3 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)C=CC3=COC=C3 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 2021.05.07 420.06273665 29 1 0 1 1 0 1 0 1 -1