54737228 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 16 9 9 8 8 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 2 3 4 5 5 6 7 7 7 8 9 9 10 11 11 13 13 13 14 15 15 16 16 18 19 20 20 21 21 23 10 12 12 13 18 19 14 31 17 9 17 26 22 10 11 14 12 22 15 24 25 16 18 19 17 27 20 21 23 28 23 29 30 1 1 1 1 1 1 1 1 2 1 1 1 3 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 2 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 5.5443 7.1279 8.6279 8.6279 3.732 2 3.732 6.1656 4.5981 4.5981 5.5443 6.1279 7.6279 3.732 8.6279 2.866 2.866 9.1279 9.1279 10.1279 10.1279 5.855 10.6279 7.0453 7.7356 3.732 2.3291 10.4379 10.4379 11.2479 3.1951 -0.8586 -0.0538 -2.6519 0.8122 -2.0538 0.9462 0.9462 2.6519 0.4462 -0.5538 0.7509 -0.0538 -0.9199 -1.0538 -0.9199 -0.5538 0.4462 -1.7859 -0.0538 -1.7859 -0.0538 1.7014 -0.9199 -1.1319 -1.5304 1.5662 -0.8638 -2.3228 0.4831 -0.9199 -2.3638 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 9 9 10 11 14 15 15 16 18 19 20 21 10 12 9 17 10 11 14 12 16 18 19 17 20 21 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 555 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073318060000000000000000000000000012000000030400000000000004001C000001F04100800000C0C85D808B0C182C002089C0625525000A30180212810088814004CC808A622E0111084700C26D401E8990F8080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2,6-difluorophenyl)methylsulfanyl]-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-[(2,6-difluorophenyl)methylthio]-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-[(2,6-difluorophenyl)methylsulfanyl]-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-[(2,6-difluorophenyl)methylsulfanyl]-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-[[2,6-bis(fluoranyl)phenyl]methylsulfanyl]-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-[(2,6-difluorobenzyl)thio]-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/C15H8F2N2O2S2/c16-9-2-1-3-10(17)8(9)6-22-15-7(5-18)13-14(23-15)11(20)4-12(21)19-13/h1-4H,6H2,(H2,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IGSVMIRPJYIVAX-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 2021.05.07 349.99952617 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H8F2N2O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C(=C1)F)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C(=C1)F)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.99952617 23 0 0 0 0 0 0 0 1 -1