About 1-[2-[[4-[7-(2-chloro-5-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
1-[2-[[4-[7-(2-chloro-5-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one (PubChem CID 24938005) has the molecular formula C24H22ClFN6O2S
and a molecular weight of 513.00 g/mol. Its IUPAC name is 1-[2-[[4-[7-(2-chloro-5-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one.
Molecular Properties
| Compound Name | 1-[2-[[4-[7-(2-chloro-5-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one |
|---|
| PubChem CID | 24938005 |
|---|
| Molecular Formula | C24H22ClFN6O2S |
|---|
| Molecular Weight | 513.00 g/mol |
|---|
| Exact Mass | 512.12 |
|---|
| IUPAC Name | 1-[2-[[4-[7-(2-chloro-5-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one |
|---|
| SMILES | CCOc1cnc(Cl)cc1-c1cccc2cc(-c3nc(NCCN4CCNC4=O)ncc3F)sc12 |
|---|
| InChI | InChI=1S/C24H22ClFN6O2S/c1-2-34-18-13-29-20(25)11-16(18)15-5-3-4-14-10-19(35-22(14)15)21-17(26)12-30-23(31-21)27-6-8-32-9-7-28-24(32)33/h3-5,10-13H,2,6-9H2,1H3,(H,28,33)(H,27,30,31) |
|---|
| InChIKey | XUACBJRTROSWEN-UHFFFAOYSA-N |
|---|
| XLogP | 5.05 |
|---|
| TPSA | 92.27 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 513.00 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Analyze 1-[2-[[4-[7-(2-chloro-5-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-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 1-[2-[[4-[7-(2-chloro-5-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one?
The IUPAC name of 1-[2-[[4-[7-(2-chloro-5-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one (CID 24938005) is 1-[2-[[4-[7-(2-chloro-5-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-[[4-[7-(2-chloro-5-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-[[4-[7-(2-chloro-5-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one is CCOc1cnc(Cl)cc1-c1cccc2cc(-c3nc(NCCN4CCNC4=O)ncc3F)sc12.
What is the InChIKey of 1-[2-[[4-[7-(2-chloro-5-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one?
The InChIKey is XUACBJRTROSWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O2S/c1-2-34-18-13-29-20(25)11-16(18)15-5-3-4-14-10-19(35-22(14)15)21-17(26)12-30-23(31-21)27-6-8-32-9-7-28-24(32)33/h3-5,10-13H,2,6-9H2,1H3,(H,28,33)(H,27,30,31).
What are the key properties of 1-[2-[[4-[7-(2-chloro-5-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one?
1-[2-[[4-[7-(2-chloro-5-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one has a molecular weight of 513.00 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[7-(2-chloro-5-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one is sourced from PubChem (CID 24938005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).