About N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (PubChem CID 11962453) has the molecular formula C26H19F2N5O2S2
and a molecular weight of 535.60 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.
Molecular Properties
| Compound Name | N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide |
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| PubChem CID | 11962453 |
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| Molecular Formula | C26H19F2N5O2S2 |
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| Molecular Weight | 535.60 g/mol |
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| Exact Mass | 535.09 |
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| IUPAC Name | N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide |
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| SMILES | Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3F)c2s1 |
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| InChI | InChI=1S/C26H19F2N5O2S2/c1-33-11-10-30-25(33)22-14-19-24(37-22)21(8-9-29-19)35-20-7-6-17(13-18(20)28)31-26(36)32-23(34)12-15-2-4-16(27)5-3-15/h2-11,13-14H,12H2,1H3,(H2,31,32,34,36) |
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| InChIKey | IFXOGLJDTUECOU-UHFFFAOYSA-N |
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| XLogP | 5.82 |
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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 | 6 |
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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 | 535.60 |
| LogP ≤ 5 | 5.82 |
| 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-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (CID 11962453) is N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3F)c2s1.
What is the InChIKey of N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is IFXOGLJDTUECOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O2S2/c1-33-11-10-30-25(33)22-14-19-24(37-22)21(8-9-29-19)35-20-7-6-17(13-18(20)28)31-26(36)32-23(34)12-15-2-4-16(27)5-3-15/h2-11,13-14H,12H2,1H3,(H2,31,32,34,36).
What are the key properties of N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 535.60 g/mol, XLogP of 5.82, 6 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-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 11962453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).