2086934 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 43 44 45 46 47 48 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 6 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 19 19 20 22 22 22 23 23 23 25 26 26 27 27 28 4 5 7 14 21 23 25 28 24 12 34 15 21 40 18 21 24 25 46 29 13 30 31 16 32 33 17 19 17 18 22 35 36 37 20 20 38 39 41 42 43 24 44 45 26 27 29 28 47 48 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 3 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 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 43 44 45 46 47 48 6.3301 11.458 15.0458 5.8301 6.8301 13.458 5.4641 9.8744 9.8744 13.458 14.4278 4.5981 3.732 7.1962 8.9282 2.866 8.0622 8.9282 7.1962 8.0622 10.458 2 11.958 12.958 14.458 15.0458 15.9969 15.9969 14.7368 4.1996 4.9966 4.1306 3.3335 5.4641 2.4675 3.2646 8.0622 6.6592 8.0622 10.067 2.31 1.4631 1.69 11.3754 12.0657 13.148 16.4985 16.4985 2.1616 1.1616 0.2386 1.2956 3.0276 1.1616 2.6616 1.9663 0.3569 -0.5705 -3.2816 2.1616 2.6616 1.6616 1.6616 2.1616 2.1616 0.6616 0.6616 0.1616 1.1616 2.6616 0.2956 0.2956 -0.5705 -1.3795 -1.0705 -0.0705 -2.3305 1.6866 1.6866 3.1365 3.1365 3.2816 1.6866 1.6866 2.7816 0.3516 -0.4584 2.5556 3.1985 2.9716 2.1246 0.0835 -0.315 -1.1074 -1.4349 0.294 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 9 9 14 14 15 15 18 19 25 26 27 25 28 15 21 18 21 17 19 17 18 20 20 26 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 720 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00060000000000000000000000000016240000030000000000000005801FC00001E04104000000C08C5DE04B3D1B6C9900ABC0725727470E3D2BDE11AB94999B830749888E8A2E0999194200C689402E8C82F1000000800040000200000200008000040000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyano-2-thienyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]thio]-N-(3-cyano-2-thiophenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-(butylsulfamoyl)-1<I>H</I>-benzimidazol-2-yl]sulfanyl]-<I>N</I>-(3-cyanothiophen-2-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]thio]-N-(3-cyano-2-thienyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H19N5O3S3/c1-2-3-7-20-29(25,26)13-4-5-14-15(9-13)22-18(21-14)28-11-16(24)23-17-12(10-19)6-8-27-17/h4-6,8-9,20H,2-3,7,11H2,1H3,(H,21,22)(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GMICJYWRBUKYCK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.06500301 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H19N5O3S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)SCC(=O)NC3=C(C=CS3)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)SCC(=O)NC3=C(C=CS3)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 190 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.06500301 29 0 0 0 0 0 0 0 1 -1