About N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylcyclopropanecarboxamide
N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylcyclopropanecarboxamide (PubChem CID 59239829) has the molecular formula C26H24ClN3O2S
and a molecular weight of 478.02 g/mol. Its IUPAC name is N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylcyclopropanecarboxamide.
Molecular Properties
| Compound Name | N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylcyclopropanecarboxamide |
|---|
| PubChem CID | 59239829 |
|---|
| Molecular Formula | C26H24ClN3O2S |
|---|
| Molecular Weight | 478.02 g/mol |
|---|
| Exact Mass | 477.13 |
|---|
| IUPAC Name | N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylcyclopropanecarboxamide |
|---|
| SMILES | CN(Cc1ccc(CCn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1)C(=O)C1CC1 |
|---|
| InChI | InChI=1S/C26H24ClN3O2S/c1-29(25(31)20-6-7-20)15-18-4-2-17(3-5-18)12-13-30-16-28-22-14-23(33-24(22)26(30)32)19-8-10-21(27)11-9-19/h2-5,8-11,14,16,20H,6-7,12-13,15H2,1H3 |
|---|
| InChIKey | RMCWFUVFHWHIQB-UHFFFAOYSA-N |
|---|
| XLogP | 5.39 |
|---|
| TPSA | 55.20 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 478.02 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylcyclopropanecarboxamide 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 N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylcyclopropanecarboxamide?
The IUPAC name of N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylcyclopropanecarboxamide (CID 59239829) is N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylcyclopropanecarboxamide.
What is the SMILES notation for N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylcyclopropanecarboxamide?
The canonical SMILES for N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylcyclopropanecarboxamide is CN(Cc1ccc(CCn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1)C(=O)C1CC1.
What is the InChIKey of N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylcyclopropanecarboxamide?
The InChIKey is RMCWFUVFHWHIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2S/c1-29(25(31)20-6-7-20)15-18-4-2-17(3-5-18)12-13-30-16-28-22-14-23(33-24(22)26(30)32)19-8-10-21(27)11-9-19/h2-5,8-11,14,16,20H,6-7,12-13,15H2,1H3.
What are the key properties of N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylcyclopropanecarboxamide?
N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylcyclopropanecarboxamide has a molecular weight of 478.02 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 59239829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).