About [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid
[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid (PubChem CID 87962229) has the molecular formula C26H28ClNO4S
and a molecular weight of 486.03 g/mol. Its IUPAC name is [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid.
Molecular Properties
| Compound Name | [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid |
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| PubChem CID | 87962229 |
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| Molecular Formula | C26H28ClNO4S |
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| Molecular Weight | 486.03 g/mol |
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| Exact Mass | 485.14 |
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| IUPAC Name | [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid |
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| SMILES | CC(C)(C)C(CN(C[C@H](O)c1cccc(Cl)c1)C(=O)O)c1ccc(-c2ccc(C=O)s2)cc1 |
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| InChI | InChI=1S/C26H28ClNO4S/c1-26(2,3)22(17-7-9-18(10-8-17)24-12-11-21(16-29)33-24)14-28(25(31)32)15-23(30)19-5-4-6-20(27)13-19/h4-13,16,22-23,30H,14-15H2,1-3H3,(H,31,32)/t22?,23-/m0/s1 |
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| InChIKey | QGBFKWQGQXMPOH-WCSIJFPASA-N |
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| XLogP | 6.72 |
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| TPSA | 77.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.03 |
| LogP ≤ 5 | 6.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid?
The IUPAC name of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid (CID 87962229) is [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid.
What is the SMILES notation for [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid?
The canonical SMILES for [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid is CC(C)(C)C(CN(C[C@H](O)c1cccc(Cl)c1)C(=O)O)c1ccc(-c2ccc(C=O)s2)cc1.
What is the InChIKey of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid?
The InChIKey is QGBFKWQGQXMPOH-WCSIJFPASA-N. The full InChI is InChI=1S/C26H28ClNO4S/c1-26(2,3)22(17-7-9-18(10-8-17)24-12-11-21(16-29)33-24)14-28(25(31)32)15-23(30)19-5-4-6-20(27)13-19/h4-13,16,22-23,30H,14-15H2,1-3H3,(H,31,32)/t22?,23-/m0/s1.
What are the key properties of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid?
[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid has a molecular weight of 486.03 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(5-formylthiophen-2-yl)phenyl]-3,3-dimethylbutyl]carbamic acid is sourced from PubChem (CID 87962229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).