54691651 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 36 37 38 39 40 41 42 16 16 8 8 8 8 7 7 7 6 6 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 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 10 10 11 12 12 14 14 15 16 16 17 17 17 18 18 20 20 21 21 23 24 25 25 25 27 27 27 11 13 13 17 15 39 23 27 19 22 10 19 28 14 22 32 26 11 12 15 13 26 16 21 18 20 25 22 29 30 19 31 23 33 24 34 24 35 36 37 38 40 41 42 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 3 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 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 32 33 34 35 36 37 38 39 40 41 42 5.5443 7.1279 3.732 13.1279 2 9.1279 3.732 9.1279 6.1656 4.5981 4.5981 5.5443 6.1279 10.1279 3.732 10.6279 7.6279 2.866 2.866 11.6279 10.6279 8.6279 12.1279 11.6279 10.1279 5.855 13.6279 3.732 7.0453 7.7356 2.3291 8.8179 11.9379 10.3179 11.9379 9.591 9.8179 10.6648 3.1951 13.091 13.9379 14.1648 -0.4256 0.3792 -1.6208 -1.3529 1.3792 0.3792 1.3792 -1.3529 3.0849 0.8792 -0.1208 1.1839 0.3792 -1.3529 -0.6208 -2.2189 -0.4869 -0.1208 0.8792 -2.2189 -0.4869 -0.4869 -1.3529 -0.4869 -3.0849 2.1344 -2.2189 1.9992 -0.6989 -1.0974 -0.4308 -1.8898 -2.7558 0.0501 0.0501 -2.7749 -3.6219 -3.3949 -1.9308 -2.5289 -2.7558 -1.9089 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 14 15 16 18 20 21 23 11 13 10 19 11 12 15 13 16 21 18 20 19 23 24 24 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 677 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B380060000000000000000000000000012000000030400000000000004001C000001E04100800000C0C85D802B2C782C006089C0625525000A30980212A10088814066CC80CA622E4B19B84702C66D411E8F90FB0C0100E00400100000200000080020000040000000000000000 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-(4-methoxy-2-methyl-phenyl)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-(4-methoxy-2-methylphenyl)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>-(4-methoxy-2-methylphenyl)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-(4-methoxy-2-methylphenyl)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-(4-methoxy-2-methyl-phenyl)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-(4-methoxy-2-methyl-phenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H15N3O4S2/c1-9-5-10(25-2)3-4-12(9)20-15(24)8-26-18-11(7-19)16-17(27-18)13(22)6-14(23)21-16/h3-6H,8H2,1-2H3,(H,20,24)(H2,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 COIUIGCENKCFLF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.05039832 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H15N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)OC)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 CC1=C(C=CC(=C1)OC)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 2021.05.07 165 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.05039832 27 0 0 0 0 0 0 0 1 -1