About N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-methoxyphenyl)acetamide
N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-methoxyphenyl)acetamide (PubChem CID 87542405) has the molecular formula C28H24FN5O4S2
and a molecular weight of 577.66 g/mol. Its IUPAC name is N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-methoxyphenyl)acetamide.
Molecular Properties
| Compound Name | N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-methoxyphenyl)acetamide |
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| PubChem CID | 87542405 |
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| Molecular Formula | C28H24FN5O4S2 |
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| Molecular Weight | 577.66 g/mol |
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| Exact Mass | 577.13 |
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| IUPAC Name | N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-methoxyphenyl)acetamide |
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| SMILES | CCn1cnc(-c2cc3nccc(Oc4ccc(N(S)C(=O)NC(=O)Cc5ccccc5OC)cc4F)c3s2)c1 |
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| InChI | InChI=1S/C28H24FN5O4S2/c1-3-33-15-21(31-16-33)25-14-20-27(40-25)24(10-11-30-20)38-23-9-8-18(13-19(23)29)34(39)28(36)32-26(35)12-17-6-4-5-7-22(17)37-2/h4-11,13-16,39H,3,12H2,1-2H3,(H,32,35,36) |
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| InChIKey | INSAEQVRYZLSFL-UHFFFAOYSA-N |
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| XLogP | 6.25 |
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| TPSA | 98.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.66 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Analyze N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-methoxyphenyl)acetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-methoxyphenyl)acetamide?
The IUPAC name of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-methoxyphenyl)acetamide (CID 87542405) is N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-methoxyphenyl)acetamide?
The canonical SMILES for N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-methoxyphenyl)acetamide is CCn1cnc(-c2cc3nccc(Oc4ccc(N(S)C(=O)NC(=O)Cc5ccccc5OC)cc4F)c3s2)c1.
What is the InChIKey of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-methoxyphenyl)acetamide?
The InChIKey is INSAEQVRYZLSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O4S2/c1-3-33-15-21(31-16-33)25-14-20-27(40-25)24(10-11-30-20)38-23-9-8-18(13-19(23)29)34(39)28(36)32-26(35)12-17-6-4-5-7-22(17)37-2/h4-11,13-16,39H,3,12H2,1-2H3,(H,32,35,36).
What are the key properties of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-methoxyphenyl)acetamide?
N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-methoxyphenyl)acetamide has a molecular weight of 577.66 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 87542405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).