About 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762393) has the molecular formula C26H26ClFN2O4S
and a molecular weight of 517.02 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one.
Molecular Properties
| Compound Name | 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one |
|---|
| PubChem CID | 58762393 |
|---|
| Molecular Formula | C26H26ClFN2O4S |
|---|
| Molecular Weight | 517.02 g/mol |
|---|
| Exact Mass | 516.13 |
|---|
| IUPAC Name | 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one |
|---|
| SMILES | COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccc(F)cc4[nH]3)C(=O)O2)cc1Cl |
|---|
| InChI | InChI=1S/C26H26ClFN2O4S/c1-33-22-9-6-15(12-18(22)27)10-11-26(16-4-2-3-5-16)14-21(31)23(24(32)34-26)35-25-29-19-8-7-17(28)13-20(19)30-25/h6-9,12-13,16,31H,2-5,10-11,14H2,1H3,(H,29,30) |
|---|
| InChIKey | QBBFAMUDGYAUNM-UHFFFAOYSA-N |
|---|
| XLogP | 6.73 |
|---|
| TPSA | 84.44 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 517.02 |
| LogP ≤ 5 | 6.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one 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 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one (CID 58762393) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccc(F)cc4[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is QBBFAMUDGYAUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O4S/c1-33-22-9-6-15(12-18(22)27)10-11-26(16-4-2-3-5-16)14-21(31)23(24(32)34-26)35-25-29-19-8-7-17(28)13-20(19)30-25/h6-9,12-13,16,31H,2-5,10-11,14H2,1H3,(H,29,30).
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 517.02 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).