About [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate (PubChem CID 169051011) has the molecular formula C31H28FO4S+
and a molecular weight of 515.63 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate.
Molecular Properties
| Compound Name | [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate |
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| PubChem CID | 169051011 |
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| Molecular Formula | C31H28FO4S+ |
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| Molecular Weight | 515.63 g/mol |
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| Exact Mass | 515.17 |
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| IUPAC Name | [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate |
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| SMILES | CC(=O)c1cc2ccccc2[s+]1-c1cc(C)c(OCC(=O)OC(C)(C)C#Cc2ccc(F)cc2)c(C)c1 |
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| InChI | InChI=1S/C31H28FO4S/c1-20-16-26(37-27-9-7-6-8-24(27)18-28(37)22(3)33)17-21(2)30(20)35-19-29(34)36-31(4,5)15-14-23-10-12-25(32)13-11-23/h6-13,16-18H,19H2,1-5H3/q+1 |
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| InChIKey | PNSGWRFESNMBQH-UHFFFAOYSA-N |
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| XLogP | 7.29 |
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| TPSA | 52.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.63 |
| LogP ≤ 5 | 7.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate?
The IUPAC name of [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate (CID 169051011) is [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate.
What is the SMILES notation for [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate?
The canonical SMILES for [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate is CC(=O)c1cc2ccccc2[s+]1-c1cc(C)c(OCC(=O)OC(C)(C)C#Cc2ccc(F)cc2)c(C)c1.
What is the InChIKey of [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate?
The InChIKey is PNSGWRFESNMBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FO4S/c1-20-16-26(37-27-9-7-6-8-24(27)18-28(37)22(3)33)17-21(2)30(20)35-19-29(34)36-31(4,5)15-14-23-10-12-25(32)13-11-23/h6-13,16-18H,19H2,1-5H3/q+1.
What are the key properties of [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate?
[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate has a molecular weight of 515.63 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate is sourced from PubChem (CID 169051011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).