About 1-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]ethanethione
1-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]ethanethione (PubChem CID 58414350) has the molecular formula C27H24N6O3S2
and a molecular weight of 544.66 g/mol. Its IUPAC name is 1-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]ethanethione.
Molecular Properties
| Compound Name | 1-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]ethanethione |
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| PubChem CID | 58414350 |
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| Molecular Formula | C27H24N6O3S2 |
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| Molecular Weight | 544.66 g/mol |
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| Exact Mass | 544.14 |
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| IUPAC Name | 1-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]ethanethione |
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| SMILES | O=S(=O)(Cc1ncccn1)c1ccc(CC(=S)N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1 |
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| InChI | InChI=1S/C27H24N6O3S2/c34-38(35,17-23-28-10-3-11-29-23)20-8-6-19(7-9-20)16-24(37)32-12-14-33(15-13-32)27-26-25(30-18-31-27)21-4-1-2-5-22(21)36-26/h1-11,18H,12-17H2 |
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| InChIKey | HGHPBRAEICQLRM-UHFFFAOYSA-N |
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| XLogP | 3.83 |
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| TPSA | 105.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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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 | 544.66 |
| LogP ≤ 5 | 3.83 |
| H-Bond Donors ≤ 5 | 0 |
| 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 1-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]ethanethione?
The IUPAC name of 1-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]ethanethione (CID 58414350) is 1-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]ethanethione.
What is the SMILES notation for 1-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]ethanethione?
The canonical SMILES for 1-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]ethanethione is O=S(=O)(Cc1ncccn1)c1ccc(CC(=S)N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1.
What is the InChIKey of 1-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]ethanethione?
The InChIKey is HGHPBRAEICQLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3S2/c34-38(35,17-23-28-10-3-11-29-23)20-8-6-19(7-9-20)16-24(37)32-12-14-33(15-13-32)27-26-25(30-18-31-27)21-4-1-2-5-22(21)36-26/h1-11,18H,12-17H2.
What are the key properties of 1-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]ethanethione?
1-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]ethanethione has a molecular weight of 544.66 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]ethanethione is sourced from PubChem (CID 58414350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).