54734649 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 16 16 9 8 8 8 7 7 7 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 2 2 3 4 4 5 6 7 7 7 8 8 8 9 10 10 11 12 12 14 15 15 17 17 17 19 19 21 21 22 22 23 23 24 24 11 13 13 17 25 14 33 16 18 10 16 26 18 19 30 20 11 12 14 13 20 15 16 27 18 28 29 21 22 23 31 24 32 25 34 25 35 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 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 32 33 34 35 5.5443 7.1279 13.1279 3.732 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 8.6279 10.1279 5.855 10.6279 10.6279 11.6279 11.6279 12.1279 3.732 2.3291 7.0453 7.7356 8.8179 10.3179 10.3179 3.1951 11.9379 11.9379 -0.8586 -0.0538 -1.7859 -2.0538 0.9462 -0.0538 0.9462 -1.7859 2.6519 0.4462 -0.5538 0.7509 -0.0538 -1.0538 -0.5538 0.4462 -0.9199 -0.9199 -1.7859 1.7014 -0.9199 -2.6519 -0.9199 -2.6519 -1.7859 1.5662 -0.8638 -1.1319 -1.5304 -2.3228 -0.3829 -3.1889 -2.3638 -0.3829 -3.1889 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 10 10 11 12 14 15 19 19 21 22 23 24 11 13 10 16 11 12 14 13 15 16 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 627 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B310060000000000000000000000000012000000030400000000000004001C000001F04100800000C0C85D808B0C182C002089C0625525000A30180212A10088814006CC808A622E0919184700C66D401E8D90F9000000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)thio]-N-(4-fluorophenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-cyano-7-hydroxy-5-oxo-4<I>H</I>-thieno[3,2-b]pyridin-2-yl)sulfanyl]-<I>N</I>-(4-fluorophenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-cyano-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(4-fluorophenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-cyano-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridin-2-yl)thio]-N-(4-fluorophenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H10FN3O3S2/c17-8-1-3-9(4-2-8)19-13(23)7-24-16-10(6-18)14-15(25-16)11(21)5-12(22)20-14/h1-5H,7H2,(H,19,23)(H2,20,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZUCHVCAWYZVEIQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.01476170 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H10FN3O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NC(=O)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 2021.10.14 156 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.01476170 25 0 0 0 0 0 0 0 1 -1