About (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-2-methylsulfinyl-1H-imidazol-4-yl]-2-pyridinyl]prop-2-enamide
(E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-2-methylsulfinyl-1H-imidazol-4-yl]-2-pyridinyl]prop-2-enamide (PubChem CID 44597227) has the molecular formula C26H23FN4O4S
and a molecular weight of 506.56 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-2-methylsulfinyl-1H-imidazol-4-yl]-2-pyridinyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-2-methylsulfinyl-1H-imidazol-4-yl]-2-pyridinyl]prop-2-enamide |
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| PubChem CID | 44597227 |
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| Molecular Formula | C26H23FN4O4S |
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| Molecular Weight | 506.56 g/mol |
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| Exact Mass | 506.14 |
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| IUPAC Name | (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-2-methylsulfinyl-1H-imidazol-4-yl]-2-pyridinyl]prop-2-enamide |
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| SMILES | COc1ccc(/C=C/C(=O)Nc2cc(-c3nc(S(C)=O)[nH]c3-c3ccc(F)cc3)ccn2)c(OC)c1 |
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| InChI | InChI=1S/C26H23FN4O4S/c1-34-20-10-6-16(21(15-20)35-2)7-11-23(32)29-22-14-18(12-13-28-22)25-24(30-26(31-25)36(3)33)17-4-8-19(27)9-5-17/h4-15H,1-3H3,(H,30,31)(H,28,29,32)/b11-7+ |
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| InChIKey | UEKDFQFEWKRBPE-YRNVUSSQSA-N |
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| XLogP | 4.68 |
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| TPSA | 106.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.56 |
| LogP ≤ 5 | 4.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-2-methylsulfinyl-1H-imidazol-4-yl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-2-methylsulfinyl-1H-imidazol-4-yl]-2-pyridinyl]prop-2-enamide (CID 44597227) is (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-2-methylsulfinyl-1H-imidazol-4-yl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-2-methylsulfinyl-1H-imidazol-4-yl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-2-methylsulfinyl-1H-imidazol-4-yl]-2-pyridinyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(-c3nc(S(C)=O)[nH]c3-c3ccc(F)cc3)ccn2)c(OC)c1.
What is the InChIKey of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-2-methylsulfinyl-1H-imidazol-4-yl]-2-pyridinyl]prop-2-enamide?
The InChIKey is UEKDFQFEWKRBPE-YRNVUSSQSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c1-34-20-10-6-16(21(15-20)35-2)7-11-23(32)29-22-14-18(12-13-28-22)25-24(30-26(31-25)36(3)33)17-4-8-19(27)9-5-17/h4-15H,1-3H3,(H,30,31)(H,28,29,32)/b11-7+.
What are the key properties of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-2-methylsulfinyl-1H-imidazol-4-yl]-2-pyridinyl]prop-2-enamide?
(E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-2-methylsulfinyl-1H-imidazol-4-yl]-2-pyridinyl]prop-2-enamide has a molecular weight of 506.56 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxyphenyl)-N-[4-[5-(4-fluorophenyl)-2-methylsulfinyl-1H-imidazol-4-yl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 44597227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).