54691645 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 17 16 16 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 11 11 12 13 13 15 16 16 18 18 18 19 19 21 22 22 23 23 25 26 27 27 27 25 12 14 14 18 15 36 21 27 17 20 11 17 28 19 20 32 24 12 13 15 14 24 16 17 29 20 30 31 21 22 23 25 33 26 34 26 35 37 38 39 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 3 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 2 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 12.1279 5.5443 7.1279 3.732 10.1279 2 9.1279 3.732 9.1279 6.1656 4.5981 4.5981 5.5443 6.1279 3.732 2.866 2.866 7.6279 10.1279 8.6279 10.6279 10.6279 11.6279 5.855 11.6279 12.1279 10.6279 3.732 2.3291 7.0453 7.7356 8.8179 10.3179 11.9379 12.7479 3.1951 11.1648 10.9379 10.091 -3.0849 -0.4256 0.3792 -1.6208 0.3792 1.3792 0.3792 1.3792 -1.3529 3.0849 0.8792 -0.1208 1.1839 0.3792 -0.6208 -0.1208 0.8792 -0.4869 -1.3529 -0.4869 -0.4869 -2.2189 -0.4869 2.1344 -2.2189 -1.3529 1.2452 1.9992 -0.4308 -0.6989 -1.0974 -1.8898 -2.7558 0.0501 -1.3529 -1.9308 0.9352 1.7821 1.5552 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 11 11 12 13 15 16 19 19 21 22 23 25 12 14 11 17 12 13 15 14 16 17 21 22 23 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 682 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B380064000000000000000000000000012000000030400000000000004001C000001E06100800000C0E85D822B2C782C006089C0625525000A30980212F10088814076EC80EA622E5B39B85702C66D411F8F90F9040000C00200000020010000040000004002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-chloro-2-methoxy-phenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)thio]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4<I>H</I>-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-chloranyl-2-methoxy-phenyl)-2-[(3-cyano-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-chloro-2-methoxy-phenyl)-2-[(3-cyano-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridin-2-yl)thio]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H12ClN3O4S2/c1-25-12-3-2-8(18)4-10(12)20-14(24)7-26-17-9(6-19)15-16(27-17)11(22)5-13(23)21-15/h2-5H,7H2,1H3,(H,20,24)(H2,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JSQDRBKFNWSSOZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.9957759 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H12ClN3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)Cl)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)Cl)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 165 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.9957759 27 0 0 0 0 0 0 0 1 -1