54734431 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 16 9 8 8 8 7 7 7 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 2 3 3 4 5 6 6 6 7 7 7 8 9 9 10 11 11 11 14 14 16 17 17 18 18 19 19 20 20 21 21 10 16 22 12 30 13 15 9 13 24 15 17 27 23 10 14 12 12 13 15 16 25 26 18 19 20 28 21 29 22 23 22 31 1 1 1 1 1 2 2 1 1 1 1 1 1 3 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 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 9.8744 2 8.0622 6.3301 6.3301 8.0622 5.4641 3.732 8.9282 8.9282 7.1962 8.0622 7.1962 9.8744 6.3301 10.458 4.5981 4.5981 3.732 3.732 2.866 2.866 3.732 8.0622 10.067 11.078 5.4641 5.135 3.732 8.5991 2.3291 -0.6353 1.06 0.56 -2.44 0.56 -2.44 -0.94 3.06 -1.94 -0.94 -0.94 -0.44 -1.94 -2.2447 -0.44 -1.44 -0.44 0.56 -0.94 1.06 -0.44 0.56 2.06 -3.06 -2.834 -1.44 -1.56 0.87 -1.56 0.87 -0.75 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 9 9 10 11 11 14 17 17 18 19 20 21 10 16 9 13 10 14 12 12 13 16 18 19 20 21 22 22 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 614 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073310040000000000000000000000000012000000030400000000000004001C000001F04100800000C0C85D808B0C182C002089C0625525000A30080212A1048881D006CC808A62AE8D19184700C66D401E8D90F9080000E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4-fluoro-phenyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4-fluorophenyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-cyano-4-fluorophenyl)-7-hydroxy-5-oxo-4<I>H</I>-thieno[3,2-b]pyridine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4-fluorophenyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4-fluoranyl-phenyl)-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-cyano-4-fluoro-phenyl)-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H8FN3O3S/c16-9-2-1-8(5-7(9)6-17)18-14(21)11-12(20)13-10(3-4-23-13)19-15(11)22/h1-5H,(H,18,21)(H2,19,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OKSMUCYDDXENJQ-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 2021.05.07 329.02704046 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H8FN3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C=C1NC(=O)C2=C(C3=C(C=CS3)NC2=O)O)C#N)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C=C1NC(=O)C2=C(C3=C(C=CS3)NC2=O)O)C#N)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 131 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.02704046 23 0 0 0 0 0 0 0 1 -1