About N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-(2-fluorophenyl)acetamide
N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-(2-fluorophenyl)acetamide (PubChem CID 68697453) has the molecular formula C27H21F2N5O3S
and a molecular weight of 533.56 g/mol. Its IUPAC name is N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-(2-fluorophenyl)acetamide.
Molecular Properties
| Compound Name | N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-(2-fluorophenyl)acetamide |
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| PubChem CID | 68697453 |
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| Molecular Formula | C27H21F2N5O3S |
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| Molecular Weight | 533.56 g/mol |
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| Exact Mass | 533.13 |
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| IUPAC Name | N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-(2-fluorophenyl)acetamide |
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| SMILES | CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)NC(=O)Cc5ccccc5F)cc4F)c3s2)c1 |
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| InChI | InChI=1S/C27H21F2N5O3S/c1-2-34-14-21(31-15-34)24-13-20-26(38-24)23(9-10-30-20)37-22-8-7-17(12-19(22)29)32-27(36)33-25(35)11-16-5-3-4-6-18(16)28/h3-10,12-15H,2,11H2,1H3,(H2,32,33,35,36) |
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| InChIKey | DPHXTCBMNSXUNG-UHFFFAOYSA-N |
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| XLogP | 6.14 |
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| TPSA | 98.14 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.56 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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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]carbamoyl]-2-(2-fluorophenyl)acetamide?
The IUPAC name of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-(2-fluorophenyl)acetamide (CID 68697453) is N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-(2-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-(2-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-(2-fluorophenyl)acetamide is CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)NC(=O)Cc5ccccc5F)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]carbamoyl]-2-(2-fluorophenyl)acetamide?
The InChIKey is DPHXTCBMNSXUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O3S/c1-2-34-14-21(31-15-34)24-13-20-26(38-24)23(9-10-30-20)37-22-8-7-17(12-19(22)29)32-27(36)33-25(35)11-16-5-3-4-6-18(16)28/h3-10,12-15H,2,11H2,1H3,(H2,32,33,35,36).
What are the key properties of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-(2-fluorophenyl)acetamide?
N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-(2-fluorophenyl)acetamide has a molecular weight of 533.56 g/mol, XLogP of 6.14, 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]carbamoyl]-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 68697453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).