About N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide (PubChem CID 45488044) has the molecular formula C27H20FN5O4S
and a molecular weight of 529.55 g/mol. Its IUPAC name is N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide.
Molecular Properties
| Compound Name | N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide |
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| PubChem CID | 45488044 |
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| Molecular Formula | C27H20FN5O4S |
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| Molecular Weight | 529.55 g/mol |
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| Exact Mass | 529.12 |
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| IUPAC Name | N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide |
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| SMILES | Cn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1 |
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| InChI | InChI=1S/C27H20FN5O4S/c1-33-14-20(30-15-33)26(36)23-12-19-27(38-23)22(9-10-29-19)37-21-8-7-17(11-18(21)28)32-25(35)13-24(34)31-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3,(H,31,34)(H,32,35) |
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| InChIKey | SUYDWRHGHAJQHG-UHFFFAOYSA-N |
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| XLogP | 5.16 |
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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 | 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 | 529.55 |
| LogP ≤ 5 | 5.16 |
| 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'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
The IUPAC name of N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide (CID 45488044) is N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide.
What is the SMILES notation for N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
The canonical SMILES for N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide is Cn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1.
What is the InChIKey of N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
The InChIKey is SUYDWRHGHAJQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O4S/c1-33-14-20(30-15-33)26(36)23-12-19-27(38-23)22(9-10-29-19)37-21-8-7-17(11-18(21)28)32-25(35)13-24(34)31-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3,(H,31,34)(H,32,35).
What are the key properties of N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide has a molecular weight of 529.55 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide is sourced from PubChem (CID 45488044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).