About [5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophen-2-yl]phosphonic acid
[5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophen-2-yl]phosphonic acid (PubChem CID 59481598) has the molecular formula C27H25NO6P2S
and a molecular weight of 553.51 g/mol. Its IUPAC name is [5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophen-2-yl]phosphonic acid.
Molecular Properties
| Compound Name | [5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophen-2-yl]phosphonic acid |
|---|
| PubChem CID | 59481598 |
|---|
| Molecular Formula | C27H25NO6P2S |
|---|
| Molecular Weight | 553.51 g/mol |
|---|
| Exact Mass | 553.09 |
|---|
| IUPAC Name | [5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophen-2-yl]phosphonic acid |
|---|
| SMILES | COP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1P(=O)(O)O)c1ccc(C)cc1C |
|---|
| InChI | InChI=1S/C27H25NO6P2S/c1-17-8-13-25(18(2)14-17)35(29,33-3)28-22-16-26(37-27(22)36(30,31)32)20-11-9-19(10-12-20)24-15-21-6-4-5-7-23(21)34-24/h4-16H,1-3H3,(H,28,29)(H2,30,31,32) |
|---|
| InChIKey | USKYODXIRSRZMH-UHFFFAOYSA-N |
|---|
| XLogP | 6.83 |
|---|
| TPSA | 109.00 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 553.51 |
| LogP ≤ 5 | 6.83 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze [5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophen-2-yl]phosphonic acid 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-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophen-2-yl]phosphonic acid?
The IUPAC name of [5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophen-2-yl]phosphonic acid (CID 59481598) is [5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophen-2-yl]phosphonic acid.
What is the SMILES notation for [5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophen-2-yl]phosphonic acid?
The canonical SMILES for [5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophen-2-yl]phosphonic acid is COP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1P(=O)(O)O)c1ccc(C)cc1C.
What is the InChIKey of [5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophen-2-yl]phosphonic acid?
The InChIKey is USKYODXIRSRZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6P2S/c1-17-8-13-25(18(2)14-17)35(29,33-3)28-22-16-26(37-27(22)36(30,31)32)20-11-9-19(10-12-20)24-15-21-6-4-5-7-23(21)34-24/h4-16H,1-3H3,(H,28,29)(H2,30,31,32).
What are the key properties of [5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophen-2-yl]phosphonic acid?
[5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophen-2-yl]phosphonic acid has a molecular weight of 553.51 g/mol, XLogP of 6.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophen-2-yl]phosphonic acid is sourced from PubChem (CID 59481598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).