54676489 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 16 9 8 8 7 7 7 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 5 5 6 6 6 7 8 8 9 10 11 12 13 13 14 14 16 16 17 17 19 20 20 21 9 10 19 12 29 15 8 15 22 10 13 23 18 9 11 12 11 18 14 16 17 15 24 19 25 20 26 21 21 27 28 1 1 1 1 1 2 1 1 1 1 1 1 3 2 1 1 2 1 2 2 1 1 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 5.5443 7.1279 3.732 2 3.732 7.1279 6.1656 4.5981 4.5981 6.1279 5.5443 3.732 7.6279 2.866 2.866 7.1279 8.6279 5.855 7.6279 9.1279 8.6279 3.732 7.4379 2.3291 6.5079 8.9379 9.7479 8.9379 3.1951 -0.4256 -3.0849 -1.6208 1.3792 1.3792 0.3792 3.0849 0.8792 -0.1208 0.3792 1.1839 -0.6208 -0.4869 -0.1208 0.8792 -1.3529 -0.4869 2.1344 -2.2189 -1.3529 -2.2189 1.9992 0.9161 -0.4308 -1.3529 0.0501 -1.3529 -2.7558 -1.9308 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 8 8 9 10 12 13 13 14 16 17 19 20 9 10 8 15 9 11 12 11 14 16 17 15 19 20 21 21 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 518 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 00000371C073310040000000000000000000000000012000000030400000000000004001C000001F04100800000C0C81D80830C182C002089C0625525000A30080612A19088814006CC808A662E0D1D184700C66D401E8D90F9010020C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-fluoroanilino)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-fluoroanilino)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-fluoroanilino)-7-hydroxy-5-oxo-4<I>H</I>-thieno[3,2-b]pyridine-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-fluoroanilino)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-fluorophenyl)amino]-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridine-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-fluoroanilino)-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridine-3-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H8FN3O2S/c15-7-2-1-3-8(4-7)17-14-9(6-16)12-13(21-14)10(19)5-11(20)18-12/h1-5,17H,(H2,18,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QUYUSYKRTLHZPF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.03212584 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H8FN3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)F)NC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)F)NC2=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 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.03212584 21 0 0 0 0 0 0 0 1 -1