54691676 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 16 16 16 8 8 8 7 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 15 16 16 18 18 18 22 22 23 24 24 24 12 14 14 18 20 23 15 30 17 19 11 17 25 19 20 29 20 22 21 12 13 15 14 21 16 17 26 19 27 28 23 24 31 32 33 34 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 3 2 1 1 2 1 2 1 1 1 1 1 2 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 5.5443 7.1279 10.7157 3.732 2 9.1279 3.732 9.1279 10.7157 6.1656 4.5981 4.5981 5.5443 6.1279 3.732 2.866 2.866 7.6279 8.6279 10.1279 5.855 11.6667 11.6667 12.4758 3.732 2.3291 7.0453 7.7356 8.8179 3.1951 12.1683 12.8402 12.9774 12.1113 -0.8871 -0.0824 -2.6234 -2.0824 0.9176 -0.0824 0.9176 -1.8144 -1.0054 2.6234 0.4176 -0.5824 0.7224 -0.0824 -1.0824 -0.5824 0.4176 -0.9484 -0.9484 -1.8144 1.6729 -1.3144 -2.3144 -0.7266 1.5376 -0.8924 -1.1604 -1.559 -2.3513 -2.3924 -2.6788 -1.2282 -0.3622 -0.225 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 7 7 9 9 11 11 12 13 15 16 22 12 14 20 23 11 17 20 22 12 13 15 14 16 17 23 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 620 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371C073B00060000000000000000000000000016240000020000000000000004001E000001E04100800000C0C85DE00A3D192C81208BC0725727400A3F1A9612A39018814106CC888A622E0191084500C2ED503E8992E8000000C00000000000000000000000000000000000000000000 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-methylthiazol-2-yl)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-methyl-2-thiazolyl)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-methyl-1,3-thiazol-2-yl)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-methyl-1,3-thiazol-2-yl)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-methyl-1,3-thiazol-2-yl)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-methylthiazol-2-yl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H10N4O3S3/c1-6-4-23-14(16-6)18-10(21)5-22-13-7(3-15)11-12(24-13)8(19)2-9(20)17-11/h2,4H,5H2,1H3,(H,16,18,21)(H2,17,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NEXLANTULAIRDK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.99150371 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H10N4O3S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=N1)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=CSC(=N1)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 2021.05.07 197 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.99150371 24 0 0 0 0 0 0 0 1 -1