About 4-(benzotriazol-1-yloxy)-1-[4-(6-nitrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
4-(benzotriazol-1-yloxy)-1-[4-(6-nitrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one (PubChem CID 10276803) has the molecular formula C20H20N8O4S
and a molecular weight of 468.50 g/mol. Its IUPAC name is 4-(benzotriazol-1-yloxy)-1-[4-(6-nitrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one.
Molecular Properties
| Compound Name | 4-(benzotriazol-1-yloxy)-1-[4-(6-nitrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one |
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| PubChem CID | 10276803 |
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| Molecular Formula | C20H20N8O4S |
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| Molecular Weight | 468.50 g/mol |
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| Exact Mass | 468.13 |
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| IUPAC Name | 4-(benzotriazol-1-yloxy)-1-[4-(6-nitrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one |
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| SMILES | O=C(CCCOn1nnc2ccccc21)N1CCN(c2ncnc3sc([N+](=O)[O-])cc23)CC1 |
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| InChI | InChI=1S/C20H20N8O4S/c29-17(6-3-11-32-27-16-5-2-1-4-15(16)23-24-27)25-7-9-26(10-8-25)19-14-12-18(28(30)31)33-20(14)22-13-21-19/h1-2,4-5,12-13H,3,6-11H2 |
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| InChIKey | DBYVMNUQTQMDDX-UHFFFAOYSA-N |
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| XLogP | 1.90 |
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| TPSA | 132.41 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 468.50 |
| LogP ≤ 5 | 1.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 4-(benzotriazol-1-yloxy)-1-[4-(6-nitrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-(6-nitrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one (CID 10276803) is 4-(benzotriazol-1-yloxy)-1-[4-(6-nitrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(benzotriazol-1-yloxy)-1-[4-(6-nitrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(benzotriazol-1-yloxy)-1-[4-(6-nitrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one is O=C(CCCOn1nnc2ccccc21)N1CCN(c2ncnc3sc([N+](=O)[O-])cc23)CC1.
What is the InChIKey of 4-(benzotriazol-1-yloxy)-1-[4-(6-nitrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The InChIKey is DBYVMNUQTQMDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O4S/c29-17(6-3-11-32-27-16-5-2-1-4-15(16)23-24-27)25-7-9-26(10-8-25)19-14-12-18(28(30)31)33-20(14)22-13-21-19/h1-2,4-5,12-13H,3,6-11H2.
What are the key properties of 4-(benzotriazol-1-yloxy)-1-[4-(6-nitrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
4-(benzotriazol-1-yloxy)-1-[4-(6-nitrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one has a molecular weight of 468.50 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yloxy)-1-[4-(6-nitrothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 10276803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).