About trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate
trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 21314527) has the molecular formula C22H30N2O6SSi2
and a molecular weight of 506.73 g/mol. Its IUPAC name is trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate.
Molecular Properties
| Compound Name | trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate |
|---|
| PubChem CID | 21314527 |
|---|
| Molecular Formula | C22H30N2O6SSi2 |
|---|
| Molecular Weight | 506.73 g/mol |
|---|
| Exact Mass | 506.14 |
|---|
| IUPAC Name | trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate |
|---|
| SMILES | C=C(C)C(C(=O)O[Si](C)(C)C)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1SO[Si](C)(C)C |
|---|
| InChI | InChI=1S/C22H30N2O6SSi2/c1-13(2)16(22(28)29-32(3,4)5)24-20(27)17(21(24)31-30-33(6,7)8)23-18(25)14-11-9-10-12-15(14)19(23)26/h9-12,16-17,21H,1H2,2-8H3 |
|---|
| InChIKey | MNQGEZYWGFHNAS-UHFFFAOYSA-N |
|---|
| XLogP | 3.64 |
|---|
| TPSA | 93.22 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 506.73 |
| LogP ≤ 5 | 3.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate 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 trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate?
The IUPAC name of trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate (CID 21314527) is trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate.
What is the SMILES notation for trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate?
The canonical SMILES for trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)O[Si](C)(C)C)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1SO[Si](C)(C)C.
What is the InChIKey of trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate?
The InChIKey is MNQGEZYWGFHNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6SSi2/c1-13(2)16(22(28)29-32(3,4)5)24-20(27)17(21(24)31-30-33(6,7)8)23-18(25)14-11-9-10-12-15(14)19(23)26/h9-12,16-17,21H,1H2,2-8H3.
What are the key properties of trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate?
trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 506.73 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 21314527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).