About 2-[4-[5-(5-carbamimidoyl-1-methylbenzimidazol-2-yl)thiophen-2-yl]phenyl]-1-methylbenzimidazole-5-carboximidamide
2-[4-[5-(5-carbamimidoyl-1-methylbenzimidazol-2-yl)thiophen-2-yl]phenyl]-1-methylbenzimidazole-5-carboximidamide (PubChem CID 164609641) has the molecular formula C28H24N8S
and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[4-[5-(5-carbamimidoyl-1-methylbenzimidazol-2-yl)thiophen-2-yl]phenyl]-1-methylbenzimidazole-5-carboximidamide.
Molecular Properties
| Compound Name | 2-[4-[5-(5-carbamimidoyl-1-methylbenzimidazol-2-yl)thiophen-2-yl]phenyl]-1-methylbenzimidazole-5-carboximidamide |
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| PubChem CID | 164609641 |
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| Molecular Formula | C28H24N8S |
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| Molecular Weight | 504.62 g/mol |
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| Exact Mass | 504.18 |
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| IUPAC Name | 2-[4-[5-(5-carbamimidoyl-1-methylbenzimidazol-2-yl)thiophen-2-yl]phenyl]-1-methylbenzimidazole-5-carboximidamide |
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| SMILES | [H]/N=C(\N)c1ccc2c(c1)nc(-c1ccc(-c3ccc(-c4nc5cc(/C(N)=N/[H])ccc5n4C)s3)cc1)n2C |
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| InChI | InChI=1S/C28H24N8S/c1-35-21-9-7-17(25(29)30)13-19(21)33-27(35)16-5-3-15(4-6-16)23-11-12-24(37-23)28-34-20-14-18(26(31)32)8-10-22(20)36(28)2/h3-14H,1-2H3,(H3,29,30)(H3,31,32) |
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| InChIKey | INYBPTWSHVITOT-UHFFFAOYSA-N |
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| XLogP | 5.09 |
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| TPSA | 135.38 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.62 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[5-(5-carbamimidoyl-1-methylbenzimidazol-2-yl)thiophen-2-yl]phenyl]-1-methylbenzimidazole-5-carboximidamide?
The IUPAC name of 2-[4-[5-(5-carbamimidoyl-1-methylbenzimidazol-2-yl)thiophen-2-yl]phenyl]-1-methylbenzimidazole-5-carboximidamide (CID 164609641) is 2-[4-[5-(5-carbamimidoyl-1-methylbenzimidazol-2-yl)thiophen-2-yl]phenyl]-1-methylbenzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[4-[5-(5-carbamimidoyl-1-methylbenzimidazol-2-yl)thiophen-2-yl]phenyl]-1-methylbenzimidazole-5-carboximidamide?
The canonical SMILES for 2-[4-[5-(5-carbamimidoyl-1-methylbenzimidazol-2-yl)thiophen-2-yl]phenyl]-1-methylbenzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)nc(-c1ccc(-c3ccc(-c4nc5cc(/C(N)=N/[H])ccc5n4C)s3)cc1)n2C.
What is the InChIKey of 2-[4-[5-(5-carbamimidoyl-1-methylbenzimidazol-2-yl)thiophen-2-yl]phenyl]-1-methylbenzimidazole-5-carboximidamide?
The InChIKey is INYBPTWSHVITOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8S/c1-35-21-9-7-17(25(29)30)13-19(21)33-27(35)16-5-3-15(4-6-16)23-11-12-24(37-23)28-34-20-14-18(26(31)32)8-10-22(20)36(28)2/h3-14H,1-2H3,(H3,29,30)(H3,31,32).
What are the key properties of 2-[4-[5-(5-carbamimidoyl-1-methylbenzimidazol-2-yl)thiophen-2-yl]phenyl]-1-methylbenzimidazole-5-carboximidamide?
2-[4-[5-(5-carbamimidoyl-1-methylbenzimidazol-2-yl)thiophen-2-yl]phenyl]-1-methylbenzimidazole-5-carboximidamide has a molecular weight of 504.62 g/mol, XLogP of 5.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(5-carbamimidoyl-1-methylbenzimidazol-2-yl)thiophen-2-yl]phenyl]-1-methylbenzimidazole-5-carboximidamide is sourced from PubChem (CID 164609641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).