C84H74Br4N20O8S4 — CID 159583403
N-(5-bromo-2-pyridinyl)-3-[(4-carbamimidoylbenzoyl)amino]thiophene-2-carboxamide;N-(5-bromo-2-pyridinyl)-3-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]thiophene-2-carboxamide;N-(5-bromo-2-pyridinyl)-3-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-bromo-2-pyridinyl)-3-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide (PubChem CID 159583403) has the molecular formula C84H74Br4N20O8S4 and a molecular weight of 1939.53 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-3-[(4-carbamimidoylbenzoyl)amino]thiophene-2-carboxamide;N-(5-bromo-2-pyridinyl)-3-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]thiophene-2-carboxamide;N-(5-bromo-2-pyridinyl)-3-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-bromo-2-pyridinyl)-3-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide.
| Compound Name | N-(5-bromo-2-pyridinyl)-3-[(4-carbamimidoylbenzoyl)amino]thiophene-2-carboxamide;N-(5-bromo-2-pyridinyl)-3-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]thiophene-2-carboxamide;N-(5-bromo-2-pyridinyl)-3-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-bromo-2-pyridinyl)-3-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide |
|---|---|
| PubChem CID | 159583403 |
| Molecular Formula | C84H74Br4N20O8S4 |
| Molecular Weight | 1939.53 g/mol |
| Exact Mass | 1934.16 |
| IUPAC Name | N-(5-bromo-2-pyridinyl)-3-[(4-carbamimidoylbenzoyl)amino]thiophene-2-carboxamide;N-(5-bromo-2-pyridinyl)-3-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]thiophene-2-carboxamide;N-(5-bromo-2-pyridinyl)-3-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-bromo-2-pyridinyl)-3-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide |
| SMILES | CN1CCN=C1c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Br)cn2)cc1.[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCCC1.[H]/N=C(\N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Br)cn2)cc1 |
| InChI | InChI=1S/C23H22BrN5O2S.C22H20BrN5O2S.C21H18BrN5O2S.C18H14BrN5O2S/c24-17-8-9-19(26-14-17)28-23(31)20-18(10-13-32-20)27-22(30)16-6-4-15(5-7-16)21(25)29-11-2-1-3-12-29;23-16-7-8-18(25-13-16)27-22(30)19-17(9-12-31-19)26-21(29)15-5-3-14(4-6-15)20(24)28-10-1-2-11-28;1-27-10-9-23-19(27)13-2-4-14(5-3-13)20(28)25-16-8-11-30-18(16)21(29)26-17-7-6-15(22)12-24-17;19-12-5-6-14(22-9-12)24-18(26)15-13(7-8-27-15)23-17(25)11-3-1-10(2-4-11)16(20)21/h4-10,13-14,25H,1-3,11-12H2,(H,27,30)(H,26,28,31);3-9,12-13,24H,1-2,10-11H2,(H,26,29)(H,25,27,30);2-8,11-12H,9-10H2,1H3,(H,25,28)(H,24,26,29);1-9H,(H3,20,21)(H,23,25)(H,22,24,26)/b25-21-;24-20-;; |
| InChIKey | MJHPGZPNWOVNLX-HFCNSYPOSA-N |
| XLogP | 17.85 |
| TPSA | 404.01 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 120 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1939.53 |
| LogP ≤ 5 | 17.85 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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