About 2-[4-[2-(1-ethyl-5-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide
2-[4-[2-(1-ethyl-5-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide (PubChem CID 66648971) has the molecular formula C28H24FN5O3S
and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-[4-[2-(1-ethyl-5-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide.
Molecular Properties
| Compound Name | 2-[4-[2-(1-ethyl-5-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide |
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| PubChem CID | 66648971 |
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| Molecular Formula | C28H24FN5O3S |
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| Molecular Weight | 529.60 g/mol |
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| Exact Mass | 529.16 |
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| IUPAC Name | 2-[4-[2-(1-ethyl-5-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide |
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| SMILES | CCn1cnc(-c2cc3nccc(Oc4ccc(C(C(N)=O)C(=O)Nc5ccccc5)cc4F)c3s2)c1C |
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| InChI | InChI=1S/C28H24FN5O3S/c1-3-34-15-32-25(16(34)2)23-14-20-26(38-23)22(11-12-31-20)37-21-10-9-17(13-19(21)29)24(27(30)35)28(36)33-18-7-5-4-6-8-18/h4-15,24H,3H2,1-2H3,(H2,30,35)(H,33,36) |
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| InChIKey | SYUMXCKOUMNBND-UHFFFAOYSA-N |
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| XLogP | 5.63 |
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| TPSA | 112.13 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 | 529.60 |
| LogP ≤ 5 | 5.63 |
| 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 2-[4-[2-(1-ethyl-5-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide?
The IUPAC name of 2-[4-[2-(1-ethyl-5-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide (CID 66648971) is 2-[4-[2-(1-ethyl-5-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide.
What is the SMILES notation for 2-[4-[2-(1-ethyl-5-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide?
The canonical SMILES for 2-[4-[2-(1-ethyl-5-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide is CCn1cnc(-c2cc3nccc(Oc4ccc(C(C(N)=O)C(=O)Nc5ccccc5)cc4F)c3s2)c1C.
What is the InChIKey of 2-[4-[2-(1-ethyl-5-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide?
The InChIKey is SYUMXCKOUMNBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3S/c1-3-34-15-32-25(16(34)2)23-14-20-26(38-23)22(11-12-31-20)37-21-10-9-17(13-19(21)29)24(27(30)35)28(36)33-18-7-5-4-6-8-18/h4-15,24H,3H2,1-2H3,(H2,30,35)(H,33,36).
What are the key properties of 2-[4-[2-(1-ethyl-5-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide?
2-[4-[2-(1-ethyl-5-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide has a molecular weight of 529.60 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-ethyl-5-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide is sourced from PubChem (CID 66648971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).