54693369 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 16 16 16 16 8 8 8 7 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 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 12 13 13 14 15 15 17 18 18 20 20 20 24 24 24 26 26 26 14 16 16 20 23 25 24 25 17 32 19 21 13 19 27 21 23 31 11 23 25 22 14 15 17 16 22 18 19 28 21 29 30 26 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 3 2 1 1 2 1 2 1 1 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 5.5443 7.1279 10.7157 12.4758 3.732 2 9.1279 3.732 9.1279 10.7157 11.6667 6.1656 4.5981 4.5981 5.5443 6.1279 3.732 2.866 2.866 7.6279 8.6279 5.855 10.1279 13.3893 11.6667 14.1983 3.732 2.3291 7.0453 7.7356 8.8179 3.1951 13.0426 13.8353 14.5628 14.6999 13.8339 -0.8871 -0.0824 -1.0054 -0.7266 -2.0824 0.9176 -0.0824 0.9176 -1.8144 -2.6234 -2.3144 2.6234 0.4176 -0.5824 0.7224 -0.0824 -1.0824 -0.5824 0.4176 -0.9484 -0.9484 1.6729 -1.8144 -1.1334 -1.3144 -0.5456 1.5376 -0.8924 -1.1604 -1.559 -2.3513 -2.3924 -1.6474 -1.564 -1.0472 -0.1811 -0.044 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 8 8 10 10 11 13 13 14 15 17 18 14 16 23 25 13 19 11 23 25 14 15 17 16 18 19 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 654 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B00070000000000000000000000000016240000020000000000000004001E000001E04180800000C0C85D80083D182C00208BE0625527000B30182612819058814004CC888A622E0181084500C36D503E8990E8000000C00000000000000000000000000000000000000000000 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-(5-ethylsulfanyl-1,3,4-thiadiazol-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-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]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>-(5-ethylsulfanyl-1,3,4-thiadiazol-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-(5-ethylsulfanyl-1,3,4-thiadiazol-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-(5-ethylsulfanyl-1,3,4-thiadiazol-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-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H11N5O3S4/c1-2-23-14-19-18-13(26-14)17-9(22)5-24-12-6(4-15)10-11(25-12)7(20)3-8(21)16-10/h3H,2,5H2,1H3,(H2,16,20,21)(H,17,18,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YMBFCWFPNGWBTN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.97447392 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H11N5O3S4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCSC1=NN=C(S1)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 CCSC1=NN=C(S1)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 2021.05.07 235 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.97447392 26 0 0 0 0 0 0 0 1 -1