8070172 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 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 2 2 3 4 5 5 6 7 7 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 20 23 26 21 18 20 37 19 38 39 21 22 40 11 15 16 12 27 28 13 17 14 29 30 31 32 33 34 35 36 18 19 21 23 41 42 24 25 43 26 44 45 1 1 1 1 2 2 1 1 2 1 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 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 6.9674 7.2619 11.7564 9.2619 7.2619 5.3211 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 10.3551 11.0983 11.9643 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 5.5137 4.7144 8.9519 10.8445 10.1542 9.7487 11.0335 12.5307 -0.2588 0.0459 2.5074 -1.1861 -2.1567 0.5459 0.5459 3.0455 -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 -2.9657 -3.6348 -3.1348 2.0209 2.0209 -0.929 -0.929 1.6659 1.0459 0.4259 2.222 2.4489 1.602 1.0829 3.6348 2.9176 -1.723 -0.9741 -0.5755 -3.0946 -4.2514 -3.387 8 8 8 8 8 8 8 8 8 8 1 1 5 5 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 2021.05.07 585 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 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 00000371E07B380040000000000000000000000000012240000024000000000000004801E000001E04100000000C44E1D806328582C004488C02A952D0008308806528190888918E4CC80E663AE4F5BB9719A8E4C611F8E9C7985D124E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-N-(2-furylmethyl)oxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-N-(2-furanylmethyl)oxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>&apos;-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-<I>N</I>-(furan-2-ylmethyl)oxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-N-(furan-2-ylmethyl)oxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-(3-aminocarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-N-(furan-2-ylmethyl)ethanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-N-(2-furfuryl)oxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H19N3O5S/c1-17(2)6-10-11(8-25-17)26-16(12(10)13(18)21)20-15(23)14(22)19-7-9-4-3-5-24-9/h3-5H,6-8H2,1-2H3,(H2,18,21)(H,19,22)(H,20,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PHCBFAPJHSHZHJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.10454189 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(CO1)SC(=C2C(=O)N)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)N)NC(=O)C(=O)NCC3=CC=CO3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 152 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.10454189 26 0 0 0 0 0 0 0 1 -1