About 6-[7-[[2-(4-chloroanilino)-1,3-benzoxazol-5-yl]oxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde
6-[7-[[2-(4-chloroanilino)-1,3-benzoxazol-5-yl]oxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde (PubChem CID 86681423) has the molecular formula C26H15ClN4O3S
and a molecular weight of 498.95 g/mol. Its IUPAC name is 6-[7-[[2-(4-chloroanilino)-1,3-benzoxazol-5-yl]oxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde.
Molecular Properties
| Compound Name | 6-[7-[[2-(4-chloroanilino)-1,3-benzoxazol-5-yl]oxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde |
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| PubChem CID | 86681423 |
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| Molecular Formula | C26H15ClN4O3S |
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| Molecular Weight | 498.95 g/mol |
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| Exact Mass | 498.06 |
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| IUPAC Name | 6-[7-[[2-(4-chloroanilino)-1,3-benzoxazol-5-yl]oxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde |
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| SMILES | O=Cc1ccc(-c2cc3nccc(Oc4ccc5oc(Nc6ccc(Cl)cc6)nc5c4)c3s2)nc1 |
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| InChI | InChI=1S/C26H15ClN4O3S/c27-16-2-4-17(5-3-16)30-26-31-20-11-18(6-8-22(20)34-26)33-23-9-10-28-21-12-24(35-25(21)23)19-7-1-15(14-32)13-29-19/h1-14H,(H,30,31) |
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| InChIKey | FQRMIRTXKVQOFK-UHFFFAOYSA-N |
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| XLogP | 7.50 |
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| TPSA | 90.14 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.95 |
| LogP ≤ 5 | 7.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[7-[[2-(4-chloroanilino)-1,3-benzoxazol-5-yl]oxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde?
The IUPAC name of 6-[7-[[2-(4-chloroanilino)-1,3-benzoxazol-5-yl]oxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde (CID 86681423) is 6-[7-[[2-(4-chloroanilino)-1,3-benzoxazol-5-yl]oxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[7-[[2-(4-chloroanilino)-1,3-benzoxazol-5-yl]oxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde?
The canonical SMILES for 6-[7-[[2-(4-chloroanilino)-1,3-benzoxazol-5-yl]oxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde is O=Cc1ccc(-c2cc3nccc(Oc4ccc5oc(Nc6ccc(Cl)cc6)nc5c4)c3s2)nc1.
What is the InChIKey of 6-[7-[[2-(4-chloroanilino)-1,3-benzoxazol-5-yl]oxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde?
The InChIKey is FQRMIRTXKVQOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClN4O3S/c27-16-2-4-17(5-3-16)30-26-31-20-11-18(6-8-22(20)34-26)33-23-9-10-28-21-12-24(35-25(21)23)19-7-1-15(14-32)13-29-19/h1-14H,(H,30,31).
What are the key properties of 6-[7-[[2-(4-chloroanilino)-1,3-benzoxazol-5-yl]oxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde?
6-[7-[[2-(4-chloroanilino)-1,3-benzoxazol-5-yl]oxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde has a molecular weight of 498.95 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[[2-(4-chloroanilino)-1,3-benzoxazol-5-yl]oxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 86681423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).