About 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide
4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 6491500) has the molecular formula C34H26N4O2S2
and a molecular weight of 586.74 g/mol. Its IUPAC name is 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide.
Molecular Properties
| Compound Name | 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide |
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| PubChem CID | 6491500 |
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| Molecular Formula | C34H26N4O2S2 |
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| Molecular Weight | 586.74 g/mol |
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| Exact Mass | 586.15 |
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| IUPAC Name | 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide |
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| SMILES | Cc1ccnc(N(C(=O)c2cc3sccc3n2Cc2ccccc2)C(=O)c2cc3sccc3n2Cc2ccccc2)c1 |
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| InChI | InChI=1S/C34H26N4O2S2/c1-23-12-15-35-32(18-23)38(33(39)28-19-30-26(13-16-41-30)36(28)21-24-8-4-2-5-9-24)34(40)29-20-31-27(14-17-42-31)37(29)22-25-10-6-3-7-11-25/h2-20H,21-22H2,1H3 |
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| InChIKey | WVKMPZDSAPAXEH-UHFFFAOYSA-N |
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| XLogP | 8.01 |
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| TPSA | 60.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.74 |
| LogP ≤ 5 | 8.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide (CID 6491500) is 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide is Cc1ccnc(N(C(=O)c2cc3sccc3n2Cc2ccccc2)C(=O)c2cc3sccc3n2Cc2ccccc2)c1.
What is the InChIKey of 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is WVKMPZDSAPAXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O2S2/c1-23-12-15-35-32(18-23)38(33(39)28-19-30-26(13-16-41-30)36(28)21-24-8-4-2-5-9-24)34(40)29-20-31-27(14-17-42-31)37(29)22-25-10-6-3-7-11-25/h2-20H,21-22H2,1H3.
What are the key properties of 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide?
4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 586.74 g/mol, XLogP of 8.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 6491500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).