About 2-[4-[2-(1-ethyl-2-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(2-methoxyphenyl)propanediamide
2-[4-[2-(1-ethyl-2-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(2-methoxyphenyl)propanediamide (PubChem CID 66648944) has the molecular formula C29H26FN5O4S
and a molecular weight of 559.62 g/mol. Its IUPAC name is 2-[4-[2-(1-ethyl-2-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(2-methoxyphenyl)propanediamide.
Molecular Properties
| Compound Name | 2-[4-[2-(1-ethyl-2-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(2-methoxyphenyl)propanediamide |
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| PubChem CID | 66648944 |
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| Molecular Formula | C29H26FN5O4S |
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| Molecular Weight | 559.62 g/mol |
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| Exact Mass | 559.17 |
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| IUPAC Name | 2-[4-[2-(1-ethyl-2-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(2-methoxyphenyl)propanediamide |
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| SMILES | CCn1cc(-c2cc3nccc(Oc4ccc(C(C(N)=O)C(=O)Nc5ccccc5OC)cc4F)c3s2)nc1C |
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| InChI | InChI=1S/C29H26FN5O4S/c1-4-35-15-21(33-16(35)2)25-14-20-27(40-25)24(11-12-32-20)39-22-10-9-17(13-18(22)30)26(28(31)36)29(37)34-19-7-5-6-8-23(19)38-3/h5-15,26H,4H2,1-3H3,(H2,31,36)(H,34,37) |
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| InChIKey | IBNLRQNPOQFOAC-UHFFFAOYSA-N |
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| XLogP | 5.64 |
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| TPSA | 121.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 559.62 |
| LogP ≤ 5 | 5.64 |
| 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 2-[4-[2-(1-ethyl-2-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(2-methoxyphenyl)propanediamide?
The IUPAC name of 2-[4-[2-(1-ethyl-2-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(2-methoxyphenyl)propanediamide (CID 66648944) is 2-[4-[2-(1-ethyl-2-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(2-methoxyphenyl)propanediamide.
What is the SMILES notation for 2-[4-[2-(1-ethyl-2-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(2-methoxyphenyl)propanediamide?
The canonical SMILES for 2-[4-[2-(1-ethyl-2-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(2-methoxyphenyl)propanediamide is CCn1cc(-c2cc3nccc(Oc4ccc(C(C(N)=O)C(=O)Nc5ccccc5OC)cc4F)c3s2)nc1C.
What is the InChIKey of 2-[4-[2-(1-ethyl-2-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(2-methoxyphenyl)propanediamide?
The InChIKey is IBNLRQNPOQFOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O4S/c1-4-35-15-21(33-16(35)2)25-14-20-27(40-25)24(11-12-32-20)39-22-10-9-17(13-18(22)30)26(28(31)36)29(37)34-19-7-5-6-8-23(19)38-3/h5-15,26H,4H2,1-3H3,(H2,31,36)(H,34,37).
What are the key properties of 2-[4-[2-(1-ethyl-2-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(2-methoxyphenyl)propanediamide?
2-[4-[2-(1-ethyl-2-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(2-methoxyphenyl)propanediamide has a molecular weight of 559.62 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-ethyl-2-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(2-methoxyphenyl)propanediamide is sourced from PubChem (CID 66648944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).