About N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 24901705) has the molecular formula C27H22FN5O2S2
and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide.
Molecular Properties
| Compound Name | N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide |
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| PubChem CID | 24901705 |
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| Molecular Formula | C27H22FN5O2S2 |
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| Molecular Weight | 531.64 g/mol |
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| Exact Mass | 531.12 |
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| IUPAC Name | N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide |
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| SMILES | CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1 |
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| InChI | InChI=1S/C27H22FN5O2S2/c1-2-33-15-21(30-16-33)24-14-20-26(37-24)23(10-11-29-20)35-22-9-8-18(13-19(22)28)31-27(36)32-25(34)12-17-6-4-3-5-7-17/h3-11,13-16H,2,12H2,1H3,(H2,31,32,34,36) |
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| InChIKey | OWHNQRWVPROBIY-UHFFFAOYSA-N |
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| XLogP | 6.17 |
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| TPSA | 81.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.64 |
| LogP ≤ 5 | 6.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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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]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide (CID 24901705) is N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide is CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)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]carbamothioyl]-2-phenylacetamide?
The InChIKey is OWHNQRWVPROBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2S2/c1-2-33-15-21(30-16-33)24-14-20-26(37-24)23(10-11-29-20)35-22-9-8-18(13-19(22)28)31-27(36)32-25(34)12-17-6-4-3-5-7-17/h3-11,13-16H,2,12H2,1H3,(H2,31,32,34,36).
What are the key properties of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide?
N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 531.64 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 24901705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).