About N-[[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
N-[[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 24901703) has the molecular formula C28H26FN5O3S2
and a molecular weight of 563.68 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
Molecular Properties
| Compound Name | N-[[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide |
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| PubChem CID | 24901703 |
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| Molecular Formula | C28H26FN5O3S2 |
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| Molecular Weight | 563.68 g/mol |
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| Exact Mass | 563.15 |
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| IUPAC Name | N-[[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide |
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| SMILES | CN1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)CC1 |
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| InChI | InChI=1S/C28H26FN5O3S2/c1-33-11-13-34(14-12-33)27(36)24-17-21-26(39-24)23(9-10-30-21)37-22-8-7-19(16-20(22)29)31-28(38)32-25(35)15-18-5-3-2-4-6-18/h2-10,16-17H,11-15H2,1H3,(H2,31,32,35,38) |
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| InChIKey | FVUINRBQOUDLSO-UHFFFAOYSA-N |
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| XLogP | 4.67 |
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| TPSA | 86.80 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 563.68 |
| LogP ≤ 5 | 4.67 |
| 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-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 24901703) is N-[[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is CN1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)CC1.
What is the InChIKey of N-[[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is FVUINRBQOUDLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3S2/c1-33-11-13-34(14-12-33)27(36)24-17-21-26(39-24)23(9-10-30-21)37-22-8-7-19(16-20(22)29)31-28(38)32-25(35)15-18-5-3-2-4-6-18/h2-10,16-17H,11-15H2,1H3,(H2,31,32,35,38).
What are the key properties of N-[[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 563.68 g/mol, XLogP of 4.67, 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-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 24901703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).