About N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 87541664) has the molecular formula C32H29FN6O4S2
and a molecular weight of 644.75 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
Molecular Properties
| Compound Name | N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide |
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| PubChem CID | 87541664 |
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| Molecular Formula | C32H29FN6O4S2 |
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| Molecular Weight | 644.75 g/mol |
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| Exact Mass | 644.17 |
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| IUPAC Name | N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide |
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| SMILES | O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cnc(OCCN5CCOCC5)nc4)sc23)c(F)c1 |
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| InChI | InChI=1S/C32H29FN6O4S2/c33-24-17-23(37-32(44)38-29(40)16-21-4-2-1-3-5-21)6-7-26(24)43-27-8-9-34-25-18-28(45-30(25)27)22-19-35-31(36-20-22)42-15-12-39-10-13-41-14-11-39/h1-9,17-20H,10-16H2,(H2,37,38,40,44) |
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| InChIKey | VXDBLMHICFUUSU-UHFFFAOYSA-N |
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| XLogP | 5.45 |
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| TPSA | 110.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 644.75 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Analyze N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 87541664) is N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cnc(OCCN5CCOCC5)nc4)sc23)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is VXDBLMHICFUUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O4S2/c33-24-17-23(37-32(44)38-29(40)16-21-4-2-1-3-5-21)6-7-26(24)43-27-8-9-34-25-18-28(45-30(25)27)22-19-35-31(36-20-22)42-15-12-39-10-13-41-14-11-39/h1-9,17-20H,10-16H2,(H2,37,38,40,44).
What are the key properties of N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 644.75 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[2-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 87541664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).