About [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate (PubChem CID 89435627) has the molecular formula C50H75N3O4S
and a molecular weight of 814.23 g/mol. Its IUPAC name is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate.
Molecular Properties
| Compound Name | [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate |
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| PubChem CID | 89435627 |
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| Molecular Formula | C50H75N3O4S |
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| Molecular Weight | 814.23 g/mol |
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| Exact Mass | 813.55 |
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| IUPAC Name | [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate |
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| SMILES | CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21 |
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| InChI | InChI=1S/C50H75N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-50(55)57-42-53-47-41-44(31-29-43(47)30-32-49(53)54)56-39-24-23-34-51-35-37-52(38-36-51)46-26-25-27-48-45(46)33-40-58-48/h25-27,29-33,40-41H,2-24,28,34-39,42H2,1H3 |
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| InChIKey | OZSGLWNOMRJIQN-UHFFFAOYSA-N |
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| XLogP | 13.30 |
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| TPSA | 64.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 31 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 814.23 |
| LogP ≤ 5 | 13.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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 [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate?
The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate (CID 89435627) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate.
What is the SMILES notation for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate?
The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21.
What is the InChIKey of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate?
The InChIKey is OZSGLWNOMRJIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H75N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-50(55)57-42-53-47-41-44(31-29-43(47)30-32-49(53)54)56-39-24-23-34-51-35-37-52(38-36-51)46-26-25-27-48-45(46)33-40-58-48/h25-27,29-33,40-41H,2-24,28,34-39,42H2,1H3.
What are the key properties of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate?
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate has a molecular weight of 814.23 g/mol, XLogP of 13.30, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate is sourced from PubChem (CID 89435627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).