About N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide (PubChem CID 44565164) has the molecular formula C26H20FN5O3S
and a molecular weight of 501.54 g/mol. Its IUPAC name is N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide.
Molecular Properties
| Compound Name | N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide |
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| PubChem CID | 44565164 |
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| Molecular Formula | C26H20FN5O3S |
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| Molecular Weight | 501.54 g/mol |
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| Exact Mass | 501.13 |
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| IUPAC Name | N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide |
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| SMILES | Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1 |
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| InChI | InChI=1S/C26H20FN5O3S/c1-32-14-20(29-15-32)23-12-19-26(36-23)22(9-10-28-19)35-21-8-7-17(11-18(21)27)31-25(34)13-24(33)30-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3,(H,30,33)(H,31,34) |
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| InChIKey | QVLIPUSWOSVZPQ-UHFFFAOYSA-N |
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| XLogP | 5.60 |
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| TPSA | 98.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.54 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
The IUPAC name of N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide (CID 44565164) is N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide.
What is the SMILES notation for N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
The canonical SMILES for N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1.
What is the InChIKey of N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
The InChIKey is QVLIPUSWOSVZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O3S/c1-32-14-20(29-15-32)23-12-19-26(36-23)22(9-10-28-19)35-21-8-7-17(11-18(21)27)31-25(34)13-24(33)30-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3,(H,30,33)(H,31,34).
What are the key properties of N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide has a molecular weight of 501.54 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide is sourced from PubChem (CID 44565164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).