About N'-[4-[2-(1-ethylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide
N'-[4-[2-(1-ethylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide (PubChem CID 45488074) has the molecular formula C28H22FN5O4S
and a molecular weight of 543.58 g/mol. Its IUPAC name is N'-[4-[2-(1-ethylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide.
Molecular Properties
| Compound Name | N'-[4-[2-(1-ethylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide |
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| PubChem CID | 45488074 |
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| Molecular Formula | C28H22FN5O4S |
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| Molecular Weight | 543.58 g/mol |
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| Exact Mass | 543.14 |
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| IUPAC Name | N'-[4-[2-(1-ethylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide |
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| SMILES | CCn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1 |
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| InChI | InChI=1S/C28H22FN5O4S/c1-2-34-15-21(31-16-34)27(37)24-13-20-28(39-24)23(10-11-30-20)38-22-9-8-18(12-19(22)29)33-26(36)14-25(35)32-17-6-4-3-5-7-17/h3-13,15-16H,2,14H2,1H3,(H,32,35)(H,33,36) |
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| InChIKey | YEICXZQUNLMHNW-UHFFFAOYSA-N |
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| XLogP | 5.64 |
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| TPSA | 115.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.58 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 2 |
| 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 N'-[4-[2-(1-ethylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide?
The IUPAC name of N'-[4-[2-(1-ethylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide (CID 45488074) is N'-[4-[2-(1-ethylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide.
What is the SMILES notation for N'-[4-[2-(1-ethylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide?
The canonical SMILES for N'-[4-[2-(1-ethylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide is CCn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1.
What is the InChIKey of N'-[4-[2-(1-ethylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide?
The InChIKey is YEICXZQUNLMHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O4S/c1-2-34-15-21(31-16-34)27(37)24-13-20-28(39-24)23(10-11-30-20)38-22-9-8-18(12-19(22)29)33-26(36)14-25(35)32-17-6-4-3-5-7-17/h3-13,15-16H,2,14H2,1H3,(H,32,35)(H,33,36).
What are the key properties of N'-[4-[2-(1-ethylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide?
N'-[4-[2-(1-ethylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide has a molecular weight of 543.58 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(1-ethylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide is sourced from PubChem (CID 45488074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).