About N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 87542467) has the molecular formula C30H25FN6O3S2
and a molecular weight of 600.70 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
Molecular Properties
| Compound Name | N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide |
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| PubChem CID | 87542467 |
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| Molecular Formula | C30H25FN6O3S2 |
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| Molecular Weight | 600.70 g/mol |
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| Exact Mass | 600.14 |
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| IUPAC Name | N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide |
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| SMILES | O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cc(N5CCOCC5)ncn4)sc23)c(F)c1 |
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| InChI | InChI=1S/C30H25FN6O3S2/c31-21-15-20(35-30(41)36-28(38)14-19-4-2-1-3-5-19)6-7-24(21)40-25-8-9-32-23-16-26(42-29(23)25)22-17-27(34-18-33-22)37-10-12-39-13-11-37/h1-9,15-18H,10-14H2,(H2,35,36,38,41) |
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| InChIKey | JSAPZZCFHJTTJR-UHFFFAOYSA-N |
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| XLogP | 5.58 |
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| TPSA | 101.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.70 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 87542467) is N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cc(N5CCOCC5)ncn4)sc23)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is JSAPZZCFHJTTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O3S2/c31-21-15-20(35-30(41)36-28(38)14-19-4-2-1-3-5-19)6-7-24(21)40-25-8-9-32-23-16-26(42-29(23)25)22-17-27(34-18-33-22)37-10-12-39-13-11-37/h1-9,15-18H,10-14H2,(H2,35,36,38,41).
What are the key properties of N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 600.70 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[2-(6-morpholin-4-ylpyrimidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 87542467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).