About ethyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
ethyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (PubChem CID 154552286) has the molecular formula C29H29F3N2O5S
and a molecular weight of 574.62 g/mol. Its IUPAC name is ethyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate |
|---|
| PubChem CID | 154552286 |
|---|
| Molecular Formula | C29H29F3N2O5S |
|---|
| Molecular Weight | 574.62 g/mol |
|---|
| Exact Mass | 574.17 |
|---|
| IUPAC Name | ethyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate |
|---|
| SMILES | CCOC(=O)c1sc(-n2cnc3ccc(COC(=O)C(C)(C)C)cc32)cc1O[C@H](C)c1ccccc1C(F)(F)F |
|---|
| InChI | InChI=1S/C29H29F3N2O5S/c1-6-37-26(35)25-23(39-17(2)19-9-7-8-10-20(19)29(30,31)32)14-24(40-25)34-16-33-21-12-11-18(13-22(21)34)15-38-27(36)28(3,4)5/h7-14,16-17H,6,15H2,1-5H3/t17-/m1/s1 |
|---|
| InChIKey | GJIOHHKQVPQSDY-QGZVFWFLSA-N |
|---|
| XLogP | 7.51 |
|---|
| TPSA | 79.65 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 574.62 |
| LogP ≤ 5 | 7.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze ethyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of ethyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (CID 154552286) is ethyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is CCOC(=O)c1sc(-n2cnc3ccc(COC(=O)C(C)(C)C)cc32)cc1O[C@H](C)c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The InChIKey is GJIOHHKQVPQSDY-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H29F3N2O5S/c1-6-37-26(35)25-23(39-17(2)19-9-7-8-10-20(19)29(30,31)32)14-24(40-25)34-16-33-21-12-11-18(13-22(21)34)15-38-27(36)28(3,4)5/h7-14,16-17H,6,15H2,1-5H3/t17-/m1/s1.
What are the key properties of ethyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
ethyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate has a molecular weight of 574.62 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 154552286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).