About 2-(4-fluorophenyl)-N-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
2-(4-fluorophenyl)-N-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide (PubChem CID 11962452) has the molecular formula C26H20FN5O2S2
and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide.
Molecular Properties
| Compound Name | 2-(4-fluorophenyl)-N-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide |
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| PubChem CID | 11962452 |
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| Molecular Formula | C26H20FN5O2S2 |
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| Molecular Weight | 517.61 g/mol |
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| Exact Mass | 517.10 |
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| IUPAC Name | 2-(4-fluorophenyl)-N-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide |
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| SMILES | Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3)c2s1 |
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| InChI | InChI=1S/C26H20FN5O2S2/c1-32-13-12-29-25(32)22-15-20-24(36-22)21(10-11-28-20)34-19-8-6-18(7-9-19)30-26(35)31-23(33)14-16-2-4-17(27)5-3-16/h2-13,15H,14H2,1H3,(H2,30,31,33,35) |
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| InChIKey | SMTGSFXWUWPBAX-UHFFFAOYSA-N |
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| XLogP | 5.68 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.61 |
| LogP ≤ 5 | 5.68 |
| 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 2-(4-fluorophenyl)-N-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide (CID 11962452) is 2-(4-fluorophenyl)-N-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide is Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3)c2s1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide?
The InChIKey is SMTGSFXWUWPBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O2S2/c1-32-13-12-29-25(32)22-15-20-24(36-22)21(10-11-28-20)34-19-8-6-18(7-9-19)30-26(35)31-23(33)14-16-2-4-17(27)5-3-16/h2-13,15H,14H2,1H3,(H2,30,31,33,35).
What are the key properties of 2-(4-fluorophenyl)-N-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide?
2-(4-fluorophenyl)-N-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide has a molecular weight of 517.61 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide is sourced from PubChem (CID 11962452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).