About 2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide
2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide (PubChem CID 66649125) has the molecular formula C27H22FN5O4S
and a molecular weight of 531.57 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide.
Molecular Properties
| Compound Name | 2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide |
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| PubChem CID | 66649125 |
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| Molecular Formula | C27H22FN5O4S |
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| Molecular Weight | 531.57 g/mol |
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| Exact Mass | 531.14 |
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| IUPAC Name | 2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide |
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| SMILES | NC(=O)C(C(=O)Nc1ccccc1)c1ccc(Oc2ccnc3cc(-c4cn(CCO)cn4)sc23)c(F)c1 |
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| InChI | InChI=1S/C27H22FN5O4S/c28-18-12-16(24(26(29)35)27(36)32-17-4-2-1-3-5-17)6-7-21(18)37-22-8-9-30-19-13-23(38-25(19)22)20-14-33(10-11-34)15-31-20/h1-9,12-15,24,34H,10-11H2,(H2,29,35)(H,32,36) |
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| InChIKey | LDEISUCEBUDBQO-UHFFFAOYSA-N |
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| XLogP | 4.29 |
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| TPSA | 132.36 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.57 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?
The IUPAC name of 2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide (CID 66649125) is 2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide.
What is the SMILES notation for 2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?
The canonical SMILES for 2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide is NC(=O)C(C(=O)Nc1ccccc1)c1ccc(Oc2ccnc3cc(-c4cn(CCO)cn4)sc23)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?
The InChIKey is LDEISUCEBUDBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O4S/c28-18-12-16(24(26(29)35)27(36)32-17-4-2-1-3-5-17)6-7-21(18)37-22-8-9-30-19-13-23(38-25(19)22)20-14-33(10-11-34)15-31-20/h1-9,12-15,24,34H,10-11H2,(H2,29,35)(H,32,36).
What are the key properties of 2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?
2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide has a molecular weight of 531.57 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[2-[1-(2-hydroxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide is sourced from PubChem (CID 66649125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).