About N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide
N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide (PubChem CID 45488014) has the molecular formula C27H21F2N5O3S
and a molecular weight of 533.56 g/mol. Its IUPAC name is N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide.
Molecular Properties
| Compound Name | N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide |
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| PubChem CID | 45488014 |
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| Molecular Formula | C27H21F2N5O3S |
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| Molecular Weight | 533.56 g/mol |
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| Exact Mass | 533.13 |
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| IUPAC Name | N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide |
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| SMILES | CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccc(F)cc5)cc4F)c3s2)c1 |
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| InChI | InChI=1S/C27H21F2N5O3S/c1-2-34-14-21(31-15-34)24-12-20-27(38-24)23(9-10-30-20)37-22-8-7-18(11-19(22)29)33-26(36)13-25(35)32-17-5-3-16(28)4-6-17/h3-12,14-15H,2,13H2,1H3,(H,32,35)(H,33,36) |
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| InChIKey | WBEVSLNQXYPTEA-UHFFFAOYSA-N |
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| XLogP | 6.22 |
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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 | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.56 |
| LogP ≤ 5 | 6.22 |
| 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'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide?
The IUPAC name of N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide (CID 45488014) is N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide?
The canonical SMILES for N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide is CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccc(F)cc5)cc4F)c3s2)c1.
What is the InChIKey of N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide?
The InChIKey is WBEVSLNQXYPTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O3S/c1-2-34-14-21(31-15-34)24-12-20-27(38-24)23(9-10-30-20)37-22-8-7-18(11-19(22)29)33-26(36)13-25(35)32-17-5-3-16(28)4-6-17/h3-12,14-15H,2,13H2,1H3,(H,32,35)(H,33,36).
What are the key properties of N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide?
N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide has a molecular weight of 533.56 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide is sourced from PubChem (CID 45488014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).