About N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 11599241) has the molecular formula C27H23FN4O4S2
and a molecular weight of 550.64 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
Molecular Properties
| Compound Name | N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide |
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| PubChem CID | 11599241 |
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| Molecular Formula | C27H23FN4O4S2 |
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| Molecular Weight | 550.64 g/mol |
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| Exact Mass | 550.11 |
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| IUPAC Name | N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide |
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| SMILES | O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCOCC4)sc23)c(F)c1 |
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| InChI | InChI=1S/C27H23FN4O4S2/c28-19-15-18(30-27(37)31-24(33)14-17-4-2-1-3-5-17)6-7-21(19)36-22-8-9-29-20-16-23(38-25(20)22)26(34)32-10-12-35-13-11-32/h1-9,15-16H,10-14H2,(H2,30,31,33,37) |
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| InChIKey | OWCRGMTXRLQPSC-UHFFFAOYSA-N |
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| XLogP | 4.76 |
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| TPSA | 92.79 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 550.64 |
| LogP ≤ 5 | 4.76 |
| 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-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 11599241) is N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCOCC4)sc23)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is OWCRGMTXRLQPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4S2/c28-19-15-18(30-27(37)31-24(33)14-17-4-2-1-3-5-17)6-7-21(19)36-22-8-9-29-20-16-23(38-25(20)22)26(34)32-10-12-35-13-11-32/h1-9,15-16H,10-14H2,(H2,30,31,33,37).
What are the key properties of N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-[2-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 550.64 g/mol, XLogP of 4.76, 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-(morpholine-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 11599241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).