About 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 118384668) has the molecular formula C25H18ClFN4O2S2
and a molecular weight of 525.03 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.
Molecular Properties
| Compound Name | 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione |
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| PubChem CID | 118384668 |
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| Molecular Formula | C25H18ClFN4O2S2 |
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| Molecular Weight | 525.03 g/mol |
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| Exact Mass | 524.05 |
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| IUPAC Name | 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione |
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| SMILES | O=C1CC(c2ccsc2)(c2cccc(Nc3ccc(F)nc3)n2)NC(=O)C1Sc1ccccc1Cl |
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| InChI | InChI=1S/C25H18ClFN4O2S2/c26-17-4-1-2-5-19(17)35-23-18(32)12-25(31-24(23)33,15-10-11-34-14-15)20-6-3-7-22(30-20)29-16-8-9-21(27)28-13-16/h1-11,13-14,23H,12H2,(H,29,30)(H,31,33) |
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| InChIKey | YIVHZYRKZRQKIJ-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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| TPSA | 83.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.03 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (CID 118384668) is 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is O=C1CC(c2ccsc2)(c2cccc(Nc3ccc(F)nc3)n2)NC(=O)C1Sc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is YIVHZYRKZRQKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O2S2/c26-17-4-1-2-5-19(17)35-23-18(32)12-25(31-24(23)33,15-10-11-34-14-15)20-6-3-7-22(30-20)29-16-8-9-21(27)28-13-16/h1-11,13-14,23H,12H2,(H,29,30)(H,31,33).
What are the key properties of 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 525.03 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 118384668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).