About 2-[[2-[5-[4-(3-methylsulfanylphenyl)-2,3-dihydrothiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]pyridine
2-[[2-[5-[4-(3-methylsulfanylphenyl)-2,3-dihydrothiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]pyridine (PubChem CID 143385405) has the molecular formula C27H22F3N3OS2
and a molecular weight of 525.62 g/mol. Its IUPAC name is 2-[[2-[5-[4-(3-methylsulfanylphenyl)-2,3-dihydrothiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]pyridine.
Molecular Properties
| Compound Name | 2-[[2-[5-[4-(3-methylsulfanylphenyl)-2,3-dihydrothiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]pyridine |
|---|
| PubChem CID | 143385405 |
|---|
| Molecular Formula | C27H22F3N3OS2 |
|---|
| Molecular Weight | 525.62 g/mol |
|---|
| Exact Mass | 525.12 |
|---|
| IUPAC Name | 2-[[2-[5-[4-(3-methylsulfanylphenyl)-2,3-dihydrothiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]pyridine |
|---|
| SMILES | CSc1cccc(C2=CSC(c3cc(C(F)(F)F)nn3-c3ccccc3OCc3ccccn3)C2)c1 |
|---|
| InChI | InChI=1S/C27H22F3N3OS2/c1-35-21-9-6-7-18(13-21)19-14-25(36-17-19)23-15-26(27(28,29)30)32-33(23)22-10-2-3-11-24(22)34-16-20-8-4-5-12-31-20/h2-13,15,17,25H,14,16H2,1H3 |
|---|
| InChIKey | SLJSFTSOMYSPCM-UHFFFAOYSA-N |
|---|
| XLogP | 7.81 |
|---|
| TPSA | 39.94 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 525.62 |
| LogP ≤ 5 | 7.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-[[2-[5-[4-(3-methylsulfanylphenyl)-2,3-dihydrothiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]pyridine 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-[5-[4-(3-methylsulfanylphenyl)-2,3-dihydrothiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]pyridine?
The IUPAC name of 2-[[2-[5-[4-(3-methylsulfanylphenyl)-2,3-dihydrothiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]pyridine (CID 143385405) is 2-[[2-[5-[4-(3-methylsulfanylphenyl)-2,3-dihydrothiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]pyridine.
What is the SMILES notation for 2-[[2-[5-[4-(3-methylsulfanylphenyl)-2,3-dihydrothiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]pyridine?
The canonical SMILES for 2-[[2-[5-[4-(3-methylsulfanylphenyl)-2,3-dihydrothiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]pyridine is CSc1cccc(C2=CSC(c3cc(C(F)(F)F)nn3-c3ccccc3OCc3ccccn3)C2)c1.
What is the InChIKey of 2-[[2-[5-[4-(3-methylsulfanylphenyl)-2,3-dihydrothiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]pyridine?
The InChIKey is SLJSFTSOMYSPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3OS2/c1-35-21-9-6-7-18(13-21)19-14-25(36-17-19)23-15-26(27(28,29)30)32-33(23)22-10-2-3-11-24(22)34-16-20-8-4-5-12-31-20/h2-13,15,17,25H,14,16H2,1H3.
What are the key properties of 2-[[2-[5-[4-(3-methylsulfanylphenyl)-2,3-dihydrothiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]pyridine?
2-[[2-[5-[4-(3-methylsulfanylphenyl)-2,3-dihydrothiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]pyridine has a molecular weight of 525.62 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-[4-(3-methylsulfanylphenyl)-2,3-dihydrothiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]pyridine is sourced from PubChem (CID 143385405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).