About 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 118386090) has the molecular formula C26H20ClFN4O2S2
and a molecular weight of 539.06 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.
Molecular Properties
| Compound Name | 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione |
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| PubChem CID | 118386090 |
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| Molecular Formula | C26H20ClFN4O2S2 |
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| Molecular Weight | 539.06 g/mol |
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| Exact Mass | 538.07 |
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| IUPAC Name | 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione |
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| SMILES | Cc1cc(Nc2cccc(C3(c4ccsc4)CC(=O)C(Sc4ccccc4Cl)C(=O)N3)n2)cnc1F |
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| InChI | InChI=1S/C26H20ClFN4O2S2/c1-15-11-17(13-29-24(15)28)30-22-8-4-7-21(31-22)26(16-9-10-35-14-16)12-19(33)23(25(34)32-26)36-20-6-3-2-5-18(20)27/h2-11,13-14,23H,12H2,1H3,(H,30,31)(H,32,34) |
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| InChIKey | SUELTVUJGOCLLV-UHFFFAOYSA-N |
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| XLogP | 5.88 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.06 |
| LogP ≤ 5 | 5.88 |
| 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-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (CID 118386090) is 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-5-methyl-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-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is Cc1cc(Nc2cccc(C3(c4ccsc4)CC(=O)C(Sc4ccccc4Cl)C(=O)N3)n2)cnc1F.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is SUELTVUJGOCLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O2S2/c1-15-11-17(13-29-24(15)28)30-22-8-4-7-21(31-22)26(16-9-10-35-14-16)12-19(33)23(25(34)32-26)36-20-6-3-2-5-18(20)27/h2-11,13-14,23H,12H2,1H3,(H,30,31)(H,32,34).
What are the key properties of 3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
3-(2-chlorophenyl)sulfanyl-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 539.06 g/mol, XLogP of 5.88, 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-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 118386090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).