About 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;ethane;methoxyethane
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;ethane;methoxyethane (PubChem CID 177238624) has the molecular formula C19H22Cl3F2NO3S
and a molecular weight of 488.81 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;ethane;methoxyethane.
Molecular Properties
| Compound Name | 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;ethane;methoxyethane |
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| PubChem CID | 177238624 |
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| Molecular Formula | C19H22Cl3F2NO3S |
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| Molecular Weight | 488.81 g/mol |
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| Exact Mass | 487.04 |
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| IUPAC Name | 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;ethane;methoxyethane |
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| SMILES | CC.CCOC.Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl |
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| InChI | InChI=1S/C14H8Cl3F2NO2S.C3H8O.C2H6/c1-6-2-3-8(15)12(11(6)16)23-9-4-10(14(17,18)19)20-13(22)7(9)5-21;1-3-4-2;1-2/h2-5H,1H3,(H,20,22);3H2,1-2H3;1-2H3 |
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| InChIKey | QDRBOZNHAUXCGU-UHFFFAOYSA-N |
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| XLogP | 6.92 |
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| TPSA | 59.16 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.81 |
| LogP ≤ 5 | 6.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;ethane;methoxyethane?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;ethane;methoxyethane (CID 177238624) is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;ethane;methoxyethane.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;ethane;methoxyethane?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;ethane;methoxyethane is CC.CCOC.Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;ethane;methoxyethane?
The InChIKey is QDRBOZNHAUXCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3F2NO2S.C3H8O.C2H6/c1-6-2-3-8(15)12(11(6)16)23-9-4-10(14(17,18)19)20-13(22)7(9)5-21;1-3-4-2;1-2/h2-5H,1H3,(H,20,22);3H2,1-2H3;1-2H3.
What are the key properties of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;ethane;methoxyethane?
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;ethane;methoxyethane has a molecular weight of 488.81 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;ethane;methoxyethane is sourced from PubChem (CID 177238624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).