C85H66BrCl3F2N18O12S6 — CID 159634460
N-(5-bromo-2-pyridinyl)-3-[[4-(2-sulfamoylphenyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(2-sulfamoylphenyl)benzoyl]amino]thiophene-2-carboxamide (PubChem CID 159634460) has the molecular formula C85H66BrCl3F2N18O12S6 and a molecular weight of 1948.24 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-3-[[4-(2-sulfamoylphenyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(2-sulfamoylphenyl)benzoyl]amino]thiophene-2-carboxamide.
| Compound Name | N-(5-bromo-2-pyridinyl)-3-[[4-(2-sulfamoylphenyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(2-sulfamoylphenyl)benzoyl]amino]thiophene-2-carboxamide |
|---|---|
| PubChem CID | 159634460 |
| Molecular Formula | C85H66BrCl3F2N18O12S6 |
| Molecular Weight | 1948.24 g/mol |
| Exact Mass | 1944.16 |
| IUPAC Name | N-(5-bromo-2-pyridinyl)-3-[[4-(2-sulfamoylphenyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(2-sulfamoylphenyl)benzoyl]amino]thiophene-2-carboxamide |
| SMILES | C/N=C(\N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Br)cn2)cc1.NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1.[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C |
| InChI | InChI=1S/C23H17BrN4O4S2.C23H17ClN4O4S2.C20H17ClFN5O2S.C19H15ClFN5O2S/c2*24-16-9-10-20(26-13-16)28-23(30)21-18(11-12-33-21)27-22(29)15-7-5-14(6-8-15)17-3-1-2-4-19(17)34(25,31)32;1-27(2)18(23)11-3-5-13(14(22)9-11)19(28)25-15-7-8-30-17(15)20(29)26-16-6-4-12(21)10-24-16;1-23-17(22)10-2-4-12(13(21)8-10)18(27)25-14-6-7-29-16(14)19(28)26-15-5-3-11(20)9-24-15/h2*1-13H,(H,27,29)(H2,25,31,32)(H,26,28,30);3-10,23H,1-2H3,(H,25,28)(H,24,26,29);2-9H,1H3,(H2,22,23)(H,25,27)(H,24,26,28)/b;;23-18-; |
| InChIKey | MPOFDIMJNOXSHH-IFZUWQLZSA-N |
| XLogP | 17.44 |
| TPSA | 470.15 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 127 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1948.24 |
| LogP ≤ 5 | 17.44 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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