About [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 98070152) has the molecular formula C27H20ClFN2O4S
and a molecular weight of 522.99 g/mol. Its IUPAC name is [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
Molecular Properties
| Compound Name | [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate |
|---|
| PubChem CID | 98070152 |
|---|
| Molecular Formula | C27H20ClFN2O4S |
|---|
| Molecular Weight | 522.99 g/mol |
|---|
| Exact Mass | 522.08 |
|---|
| IUPAC Name | [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate |
|---|
| SMILES | COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)cc1 |
|---|
| InChI | InChI=1S/C27H20ClFN2O4S/c1-34-19-10-7-17(8-11-19)22-14-21(16-5-3-2-4-6-16)30-31(22)24(32)15-35-27(33)26-25(28)20-12-9-18(29)13-23(20)36-26/h2-13,22H,14-15H2,1H3/t22-/m1/s1 |
|---|
| InChIKey | AGLDKAUTLRPOLE-JOCHJYFZSA-N |
|---|
| XLogP | 6.24 |
|---|
| TPSA | 68.20 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 522.99 |
| LogP ≤ 5 | 6.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-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 [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 98070152) is [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)cc1.
What is the InChIKey of [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is AGLDKAUTLRPOLE-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H20ClFN2O4S/c1-34-19-10-7-17(8-11-19)22-14-21(16-5-3-2-4-6-16)30-31(22)24(32)15-35-27(33)26-25(28)20-12-9-18(29)13-23(20)36-26/h2-13,22H,14-15H2,1H3/t22-/m1/s1.
What are the key properties of [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 522.99 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 98070152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).