About 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid
6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid (PubChem CID 68532364) has the molecular formula C29H24F3N3O4S
and a molecular weight of 567.59 g/mol. Its IUPAC name is 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid.
Molecular Properties
| Compound Name | 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid |
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| PubChem CID | 68532364 |
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| Molecular Formula | C29H24F3N3O4S |
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| Molecular Weight | 567.59 g/mol |
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| Exact Mass | 567.14 |
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| IUPAC Name | 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid |
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| SMILES | Cc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)csc2c1 |
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| InChI | InChI=1S/C29H24F3N3O4S/c1-16(2)27-24(35(34-33-27)23-6-4-5-7-25(23)39-29(30,31)32)14-38-19-9-11-20(17(3)12-19)18-8-10-21-22(28(36)37)15-40-26(21)13-18/h4-13,15-16H,14H2,1-3H3,(H,36,37) |
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| InChIKey | FPEWOZBPIUSKLB-UHFFFAOYSA-N |
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| XLogP | 7.76 |
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| TPSA | 86.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.59 |
| LogP ≤ 5 | 7.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid (CID 68532364) is 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid is Cc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)csc2c1.
What is the InChIKey of 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid?
The InChIKey is FPEWOZBPIUSKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O4S/c1-16(2)27-24(35(34-33-27)23-6-4-5-7-25(23)39-29(30,31)32)14-38-19-9-11-20(17(3)12-19)18-8-10-21-22(28(36)37)15-40-26(21)13-18/h4-13,15-16H,14H2,1-3H3,(H,36,37).
What are the key properties of 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid?
6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid has a molecular weight of 567.59 g/mol, XLogP of 7.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 68532364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).