About 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(4-chloro-2-fluorophenyl)-ethoxyphosphoryl]amino]thiophene-2-carboxylic acid
5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(4-chloro-2-fluorophenyl)-ethoxyphosphoryl]amino]thiophene-2-carboxylic acid (PubChem CID 118486199) has the molecular formula C27H20ClFNO5PS
and a molecular weight of 555.95 g/mol. Its IUPAC name is 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(4-chloro-2-fluorophenyl)-ethoxyphosphoryl]amino]thiophene-2-carboxylic acid.
Molecular Properties
| Compound Name | 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(4-chloro-2-fluorophenyl)-ethoxyphosphoryl]amino]thiophene-2-carboxylic acid |
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| PubChem CID | 118486199 |
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| Molecular Formula | C27H20ClFNO5PS |
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| Molecular Weight | 555.95 g/mol |
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| Exact Mass | 555.05 |
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| IUPAC Name | 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(4-chloro-2-fluorophenyl)-ethoxyphosphoryl]amino]thiophene-2-carboxylic acid |
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| SMILES | CCOP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1C(=O)O)c1ccc(Cl)cc1F |
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| InChI | InChI=1S/C27H20ClFNO5PS/c1-2-34-36(33,24-12-11-19(28)14-20(24)29)30-21-15-25(37-26(21)27(31)32)17-9-7-16(8-10-17)23-13-18-5-3-4-6-22(18)35-23/h3-15H,2H2,1H3,(H,30,33)(H,31,32) |
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| InChIKey | RBDCKIIVBBSIJU-UHFFFAOYSA-N |
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| XLogP | 8.29 |
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| TPSA | 88.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.95 |
| LogP ≤ 5 | 8.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(4-chloro-2-fluorophenyl)-ethoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(4-chloro-2-fluorophenyl)-ethoxyphosphoryl]amino]thiophene-2-carboxylic acid (CID 118486199) is 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(4-chloro-2-fluorophenyl)-ethoxyphosphoryl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(4-chloro-2-fluorophenyl)-ethoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(4-chloro-2-fluorophenyl)-ethoxyphosphoryl]amino]thiophene-2-carboxylic acid is CCOP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1C(=O)O)c1ccc(Cl)cc1F.
What is the InChIKey of 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(4-chloro-2-fluorophenyl)-ethoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The InChIKey is RBDCKIIVBBSIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFNO5PS/c1-2-34-36(33,24-12-11-19(28)14-20(24)29)30-21-15-25(37-26(21)27(31)32)17-9-7-16(8-10-17)23-13-18-5-3-4-6-22(18)35-23/h3-15H,2H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(4-chloro-2-fluorophenyl)-ethoxyphosphoryl]amino]thiophene-2-carboxylic acid?
5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(4-chloro-2-fluorophenyl)-ethoxyphosphoryl]amino]thiophene-2-carboxylic acid has a molecular weight of 555.95 g/mol, XLogP of 8.29, 8 rotatable bonds, 2 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-[[(4-chloro-2-fluorophenyl)-ethoxyphosphoryl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 118486199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).