About 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46018209) has the molecular formula C23H30FN3O4S
and a molecular weight of 463.58 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one |
|---|
| PubChem CID | 46018209 |
|---|
| Molecular Formula | C23H30FN3O4S |
|---|
| Molecular Weight | 463.58 g/mol |
|---|
| Exact Mass | 463.19 |
|---|
| IUPAC Name | 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one |
|---|
| SMILES | COCCN(Cc1nc2scc(-c3ccccc3F)c2c(=O)[nH]1)CC(O)COCC(C)C |
|---|
| InChI | InChI=1S/C23H30FN3O4S/c1-15(2)12-31-13-16(28)10-27(8-9-30-3)11-20-25-22(29)21-18(14-32-23(21)26-20)17-6-4-5-7-19(17)24/h4-7,14-16,28H,8-13H2,1-3H3,(H,25,26,29) |
|---|
| InChIKey | ZAFIHTGHJPGSNM-UHFFFAOYSA-N |
|---|
| XLogP | 3.27 |
|---|
| TPSA | 87.68 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 463.58 |
| LogP ≤ 5 | 3.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-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 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 46018209) is 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is COCCN(Cc1nc2scc(-c3ccccc3F)c2c(=O)[nH]1)CC(O)COCC(C)C.
What is the InChIKey of 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZAFIHTGHJPGSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-15(2)12-31-13-16(28)10-27(8-9-30-3)11-20-25-22(29)21-18(14-32-23(21)26-20)17-6-4-5-7-19(17)24/h4-7,14-16,28H,8-13H2,1-3H3,(H,25,26,29).
What are the key properties of 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 463.58 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46018209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).