About [1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl 4-methylbenzenesulfonate
[1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87251433) has the molecular formula C25H28ClN3O5S2
and a molecular weight of 550.10 g/mol. Its IUPAC name is [1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl 4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | [1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl 4-methylbenzenesulfonate |
|---|
| PubChem CID | 87251433 |
|---|
| Molecular Formula | C25H28ClN3O5S2 |
|---|
| Molecular Weight | 550.10 g/mol |
|---|
| Exact Mass | 549.12 |
|---|
| IUPAC Name | [1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl 4-methylbenzenesulfonate |
|---|
| SMILES | Cc1ccc(S(=O)(=O)OCC23CCC(c4cc5nc(Cl)nc(N6CCOCC6)c5s4)(CC2)OC3)cc1 |
|---|
| InChI | InChI=1S/C25H28ClN3O5S2/c1-17-2-4-18(5-3-17)36(30,31)34-16-24-6-8-25(9-7-24,33-15-24)20-14-19-21(35-20)22(28-23(26)27-19)29-10-12-32-13-11-29/h2-5,14H,6-13,15-16H2,1H3 |
|---|
| InChIKey | JRWRFOYQTUAZIT-UHFFFAOYSA-N |
|---|
| XLogP | 4.68 |
|---|
| TPSA | 90.85 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 550.10 |
| LogP ≤ 5 | 4.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
|---|
Analyze [1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl 4-methylbenzenesulfonate 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-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl 4-methylbenzenesulfonate (CID 87251433) is [1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC23CCC(c4cc5nc(Cl)nc(N6CCOCC6)c5s4)(CC2)OC3)cc1.
What is the InChIKey of [1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is JRWRFOYQTUAZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O5S2/c1-17-2-4-18(5-3-17)36(30,31)34-16-24-6-8-25(9-7-24,33-15-24)20-14-19-21(35-20)22(28-23(26)27-19)29-10-12-32-13-11-29/h2-5,14H,6-13,15-16H2,1H3.
What are the key properties of [1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl 4-methylbenzenesulfonate?
[1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 550.10 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87251433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).