About N-[[3-fluoro-4-[2-(5-formyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
N-[[3-fluoro-4-[2-(5-formyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (PubChem CID 25212245) has the molecular formula C28H18F2N4O3S2
and a molecular weight of 560.61 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(5-formyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.
Molecular Properties
| Compound Name | N-[[3-fluoro-4-[2-(5-formyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide |
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| PubChem CID | 25212245 |
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| Molecular Formula | C28H18F2N4O3S2 |
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| Molecular Weight | 560.61 g/mol |
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| Exact Mass | 560.08 |
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| IUPAC Name | N-[[3-fluoro-4-[2-(5-formyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide |
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| SMILES | O=Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1 |
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| InChI | InChI=1S/C28H18F2N4O3S2/c29-18-4-1-16(2-5-18)11-26(36)34-28(38)33-19-6-8-23(20(30)12-19)37-24-9-10-31-22-13-25(39-27(22)24)21-7-3-17(15-35)14-32-21/h1-10,12-15H,11H2,(H2,33,34,36,38) |
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| InChIKey | GONNIYSGHBTBRA-UHFFFAOYSA-N |
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| XLogP | 6.30 |
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| TPSA | 93.21 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.61 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-fluoro-4-[2-(5-formyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[3-fluoro-4-[2-(5-formyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (CID 25212245) is N-[[3-fluoro-4-[2-(5-formyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-(5-formyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-(5-formyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is O=Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1.
What is the InChIKey of N-[[3-fluoro-4-[2-(5-formyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is GONNIYSGHBTBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F2N4O3S2/c29-18-4-1-16(2-5-18)11-26(36)34-28(38)33-19-6-8-23(20(30)12-19)37-24-9-10-31-22-13-25(39-27(22)24)21-7-3-17(15-35)14-32-21/h1-10,12-15H,11H2,(H2,33,34,36,38).
What are the key properties of N-[[3-fluoro-4-[2-(5-formyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
N-[[3-fluoro-4-[2-(5-formyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 560.61 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[2-(5-formyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 25212245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).