About 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 68738195) has the molecular formula C22H25FN4O3S
and a molecular weight of 444.53 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
Molecular Properties
| Compound Name | 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide |
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| PubChem CID | 68738195 |
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| Molecular Formula | C22H25FN4O3S |
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| Molecular Weight | 444.53 g/mol |
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| Exact Mass | 444.16 |
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| IUPAC Name | 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide |
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| SMILES | CC(O)Cc1ccc(-c2cc(C(N)=O)c(Nc3cccc(CNCCO)n3)s2)c(F)c1 |
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| InChI | InChI=1S/C22H25FN4O3S/c1-13(29)9-14-5-6-16(18(23)10-14)19-11-17(21(24)30)22(31-19)27-20-4-2-3-15(26-20)12-25-7-8-28/h2-6,10-11,13,25,28-29H,7-9,12H2,1H3,(H2,24,30)(H,26,27) |
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| InChIKey | DMPODZQOBFSORO-UHFFFAOYSA-N |
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| XLogP | 2.80 |
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| TPSA | 120.50 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 444.53 |
| LogP ≤ 5 | 2.80 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 68738195) is 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(O)Cc1ccc(-c2cc(C(N)=O)c(Nc3cccc(CNCCO)n3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is DMPODZQOBFSORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-13(29)9-14-5-6-16(18(23)10-14)19-11-17(21(24)30)22(31-19)27-20-4-2-3-15(26-20)12-25-7-8-28/h2-6,10-11,13,25,28-29H,7-9,12H2,1H3,(H2,24,30)(H,26,27).
What are the key properties of 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 2.80, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 68738195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).