About 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)benzimidazol-1-yl]thiophene-2-carboxylic acid
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)benzimidazol-1-yl]thiophene-2-carboxylic acid (PubChem CID 69273241) has the molecular formula C25H26Cl2N2O4SSi
and a molecular weight of 549.55 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)benzimidazol-1-yl]thiophene-2-carboxylic acid.
Molecular Properties
| Compound Name | 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)benzimidazol-1-yl]thiophene-2-carboxylic acid |
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| PubChem CID | 69273241 |
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| Molecular Formula | C25H26Cl2N2O4SSi |
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| Molecular Weight | 549.55 g/mol |
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| Exact Mass | 548.08 |
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| IUPAC Name | 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)benzimidazol-1-yl]thiophene-2-carboxylic acid |
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| SMILES | C[C@@H](Oc1cc(-n2cnc3cc(OCC[Si](C)(C)C)c(Cl)cc32)sc1C(=O)O)c1ccccc1Cl |
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| InChI | InChI=1S/C25H26Cl2N2O4SSi/c1-15(16-7-5-6-8-17(16)26)33-22-13-23(34-24(22)25(30)31)29-14-28-19-12-21(18(27)11-20(19)29)32-9-10-35(2,3)4/h5-8,11-15H,9-10H2,1-4H3,(H,30,31)/t15-/m1/s1 |
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| InChIKey | VXCREFHLVPWHGV-OAHLLOKOSA-N |
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| XLogP | 7.95 |
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| TPSA | 73.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.55 |
| LogP ≤ 5 | 7.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)benzimidazol-1-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)benzimidazol-1-yl]thiophene-2-carboxylic acid (CID 69273241) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)benzimidazol-1-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)benzimidazol-1-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)benzimidazol-1-yl]thiophene-2-carboxylic acid is C[C@@H](Oc1cc(-n2cnc3cc(OCC[Si](C)(C)C)c(Cl)cc32)sc1C(=O)O)c1ccccc1Cl.
What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)benzimidazol-1-yl]thiophene-2-carboxylic acid?
The InChIKey is VXCREFHLVPWHGV-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26Cl2N2O4SSi/c1-15(16-7-5-6-8-17(16)26)33-22-13-23(34-24(22)25(30)31)29-14-28-19-12-21(18(27)11-20(19)29)32-9-10-35(2,3)4/h5-8,11-15H,9-10H2,1-4H3,(H,30,31)/t15-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)benzimidazol-1-yl]thiophene-2-carboxylic acid?
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)benzimidazol-1-yl]thiophene-2-carboxylic acid has a molecular weight of 549.55 g/mol, XLogP of 7.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)benzimidazol-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 69273241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).