54737181 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 46 16 16 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 16 17 18 20 20 20 21 21 23 24 24 25 26 26 27 28 28 28 29 29 29 13 15 15 20 16 38 23 28 17 19 25 29 22 12 17 30 21 22 34 19 39 40 13 14 16 15 19 18 18 31 22 32 33 23 24 26 25 35 27 27 36 37 41 42 43 44 45 46 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 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 46 5.5443 7.1279 3.732 10.1279 2 5.1871 12.1279 9.1279 3.732 9.1279 6.8335 4.5981 4.5981 5.5443 6.1279 3.732 2.866 2.866 5.855 7.6279 10.1279 8.6279 10.6279 10.6279 11.6279 11.6279 12.1279 10.6279 13.1279 3.732 2.3291 7.0453 7.7356 8.8179 10.3179 11.9379 12.7479 3.1951 7.0261 7.2475 10.091 10.9379 11.1648 13.1279 13.7479 13.1279 0.0849 0.8897 -1.1103 -2.5744 1.8897 3.3892 0.8897 0.8897 1.8897 -0.8424 2.8511 1.3897 0.3897 1.6944 0.8897 -0.1103 1.3897 0.3897 2.6449 0.0236 -0.8424 0.0236 -1.7084 0.0236 0.0236 -1.7084 -0.8424 -3.4405 0.8897 2.5097 0.0797 -0.1884 -0.5869 -1.3793 0.5606 -2.2454 -0.8424 -1.4203 3.4405 2.3897 -3.7505 -3.9774 -3.1305 0.2697 0.8897 1.5097 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 12 12 13 14 16 17 21 21 23 24 25 26 13 15 12 17 13 14 16 15 18 18 23 24 26 25 27 27 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 691 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371E07B380060000000000000000000000000012000000030400000000000004001C000001E04100800000C0C85D802B2C782C006088C0225525000830980252A10088815076CC80E263AE4F59B8571AC66D419F8F947D854030C01000002000010000200000400002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2,5-dimethoxyanilino)-2-oxo-ethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]thio]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4<I>H</I>-thieno[3,2-b]pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(2,5-dimethoxyphenyl)amino]-2-oxidanylidene-ethyl]sulfanyl-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(2,5-dimethoxyanilino)-2-keto-ethyl]thio]-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17N3O6S2/c1-26-8-3-4-11(27-2)9(5-8)20-13(24)7-28-18-14(17(19)25)15-16(29-18)10(22)6-12(23)21-15/h3-6H,7H2,1-2H3,(H2,19,25)(H,20,24)(H2,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PTTZOZVWWYXOCN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.05587762 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17N3O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)OC)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)OC)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 194 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.05587762 29 0 0 0 0 0 0 0 1 -1