About [5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol
[5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol (PubChem CID 70036000) has the molecular formula C20H17FN4OS2
and a molecular weight of 412.52 g/mol. Its IUPAC name is [5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol.
Molecular Properties
| Compound Name | [5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol |
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| PubChem CID | 70036000 |
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| Molecular Formula | C20H17FN4OS2 |
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| Molecular Weight | 412.52 g/mol |
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| Exact Mass | 412.08 |
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| IUPAC Name | [5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol |
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| SMILES | Cc1cc(CO)sc1C=NNc1ncnc2sc(Cc3ccccc3F)cc12 |
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| InChI | InChI=1S/C20H17FN4OS2/c1-12-6-15(10-26)27-18(12)9-24-25-19-16-8-14(28-20(16)23-11-22-19)7-13-4-2-3-5-17(13)21/h2-6,8-9,11,26H,7,10H2,1H3,(H,22,23,25) |
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| InChIKey | WFPRTKNUQDACPO-UHFFFAOYSA-N |
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| XLogP | 4.73 |
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| TPSA | 70.40 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 | 28 |
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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 | 412.52 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol?
The IUPAC name of [5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol (CID 70036000) is [5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol.
What is the SMILES notation for [5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol?
The canonical SMILES for [5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol is Cc1cc(CO)sc1C=NNc1ncnc2sc(Cc3ccccc3F)cc12.
What is the InChIKey of [5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol?
The InChIKey is WFPRTKNUQDACPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS2/c1-12-6-15(10-26)27-18(12)9-24-25-19-16-8-14(28-20(16)23-11-22-19)7-13-4-2-3-5-17(13)21/h2-6,8-9,11,26H,7,10H2,1H3,(H,22,23,25).
What are the key properties of [5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol?
[5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol has a molecular weight of 412.52 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylthiophen-2-yl]methanol is sourced from PubChem (CID 70036000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).