54691664 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 17 17 16 16 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 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 24 24 25 25 21 26 12 14 14 18 15 35 17 20 11 17 27 19 20 31 23 12 13 15 14 23 16 17 28 20 29 30 21 22 24 25 32 26 33 26 34 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 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 10.1279 13.1279 5.5443 7.1279 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 10.1279 8.6279 10.6279 10.6279 5.855 11.6279 11.6279 12.1279 3.732 2.3291 7.0453 7.7356 8.8179 10.3179 11.9379 11.9379 3.1951 -0.0538 -1.7859 -0.8586 -0.0538 -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 -1.7859 -0.9199 -0.9199 -2.6519 1.7014 -0.9199 -2.6519 -1.7859 1.5662 -0.8638 -1.1319 -1.5304 -2.3228 -3.1889 -0.3829 -3.1889 -2.3638 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 11 11 12 13 15 16 19 19 21 22 24 25 12 14 11 17 12 13 15 14 16 17 21 22 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 668 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B300066000000000000000000000000012000000030400000000000004001C000001E06100800000C0E85D820B0C182C002089C0625525000A30180212F10088814006EC808A622E19391C4700C66D401E8D90F9000000C00004000008000100000800001000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)thio]-N-(2,4-dichlorophenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-cyano-7-hydroxy-5-oxo-4<I>H</I>-thieno[3,2-b]pyridin-2-yl)sulfanyl]-<I>N</I>-(2,4-dichlorophenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-cyano-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2,4-dichlorophenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-cyano-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridin-2-yl)thio]-N-(2,4-dichlorophenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H9Cl2N3O3S2/c17-7-1-2-10(9(18)3-7)20-13(24)6-25-16-8(5-19)14-15(26-16)11(22)4-12(23)21-14/h1-4H,6H2,(H,20,24)(H2,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JQVITNRTEXVLTA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.9462389 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H9Cl2N3O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C=C1Cl)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 C1=CC(=C(C=C1Cl)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 2021.05.07 156 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.9462389 26 0 0 0 0 0 0 0 1 -1