About N-[[4-[2-(3-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide
N-[[4-[2-(3-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide (PubChem CID 16718301) has the molecular formula C28H24FN5O3S2
and a molecular weight of 561.66 g/mol. Its IUPAC name is N-[[4-[2-(3-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide.
Molecular Properties
| Compound Name | N-[[4-[2-(3-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide |
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| PubChem CID | 16718301 |
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| Molecular Formula | C28H24FN5O3S2 |
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| Molecular Weight | 561.66 g/mol |
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| Exact Mass | 561.13 |
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| IUPAC Name | N-[[4-[2-(3-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide |
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| SMILES | CCn1cncc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4OC)cc3F)c2s1 |
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| InChI | InChI=1S/C28H24FN5O3S2/c1-3-34-16-30-15-21(34)25-14-20-27(39-25)24(10-11-31-20)37-23-9-8-18(13-19(23)29)32-28(38)33-26(35)12-17-6-4-5-7-22(17)36-2/h4-11,13-16H,3,12H2,1-2H3,(H2,32,33,35,38) |
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| InChIKey | LXBNUEQDJLPODV-UHFFFAOYSA-N |
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| XLogP | 6.18 |
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| TPSA | 90.30 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.66 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Analyze N-[[4-[2-(3-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[2-(3-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide?
The IUPAC name of N-[[4-[2-(3-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide (CID 16718301) is N-[[4-[2-(3-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[4-[2-(3-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide?
The canonical SMILES for N-[[4-[2-(3-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide is CCn1cncc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4OC)cc3F)c2s1.
What is the InChIKey of N-[[4-[2-(3-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide?
The InChIKey is LXBNUEQDJLPODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3S2/c1-3-34-16-30-15-21(34)25-14-20-27(39-25)24(10-11-31-20)37-23-9-8-18(13-19(23)29)32-28(38)33-26(35)12-17-6-4-5-7-22(17)36-2/h4-11,13-16H,3,12H2,1-2H3,(H2,32,33,35,38).
What are the key properties of N-[[4-[2-(3-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide?
N-[[4-[2-(3-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide has a molecular weight of 561.66 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(3-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 16718301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).