8029738 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 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 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 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 22 22 22 23 24 24 25 25 26 13 18 10 14 19 38 19 20 23 26 21 18 20 37 21 22 41 11 15 16 12 27 28 13 17 14 29 30 31 32 33 34 35 36 18 19 21 23 39 40 24 25 42 26 43 44 1 1 1 1 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 1 1 1 1 2 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 5.6783 3 5.3211 6.9674 7.2619 10.3551 9.2619 7.2619 9.2619 3 3.866 4.732 4.732 3.866 2 2.5 5.6783 6.2619 5.9889 7.7619 8.7619 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 5.5137 10.8445 10.1542 8.9519 12.1713 12.5307 11.0335 -0.2588 0.0459 3.0455 2.5074 -1.1861 -2.9657 0.5459 0.5459 -1.1861 1.0459 1.5459 1.0459 0.0459 -0.4541 1.0459 1.912 1.3507 0.5459 2.3012 -0.3201 -0.3201 -1.1861 -2.0521 -2.1567 -3.1348 -3.6348 2.0209 2.0209 -0.929 -0.929 1.6659 1.0459 0.4259 2.222 2.4489 1.602 1.0829 3.6348 -0.9741 -0.5755 -1.723 -1.6959 -3.387 -4.2514 8 8 8 8 8 8 8 8 8 8 1 1 6 6 12 12 17 23 24 25 13 18 23 26 13 17 18 24 25 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 584 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000012240000024000000000000004801E000001E04100800000C44E1D806328D82C006488C02A9D2D8008308806528190888918E4CC80E663AE4B5BB9759A8E6C611F8F9C7987D1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(2-furylmethylamino)-2-oxo-acetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid 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 IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(furan-2-ylmethylamino)-2-oxidanylidene-ethanoyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid 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 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H18N2O6S/c1-17(2)6-10-11(8-25-17)26-15(12(10)16(22)23)19-14(21)13(20)18-7-9-4-3-5-24-9/h3-5H,6-8H2,1-2H3,(H,18,20)(H,19,21)(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SHJNVEHQPAVXOZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.08855747 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H18N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=O)C(=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)O)NC(=O)C(=O)NCC3=CC=CO3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 146 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.08855747 26 0 0 0 0 0 0 0 1 -1