4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid

C14H8Cl2F3NO3S — CID 177238403

IUPAC4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
SMILESCc1ccc(Cl)c(Sc2cc(C(F)(F)F)[nH]c(=O)c2C(=O)O)c1Cl
InChIInChI=1S/C14H8Cl2F3NO3S/c1-5-2-3-6(15)11(10(5)16)24-7-4-8(14(17,18)19)20-12(21)9(7)13(22)23/h2-4H,1H3,(H,20,21)(H,22,23)
InChIKeyZJDMBJCRDIYOAO-UHFFFAOYSA-N
MW398.19 g/mol
LogP4.86
Rot. Bonds3

About 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid

4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid (PubChem CID 177238403) has the molecular formula C14H8Cl2F3NO3S and a molecular weight of 398.19 g/mol. Its IUPAC name is 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
PubChem CID177238403
Molecular FormulaC14H8Cl2F3NO3S
Molecular Weight398.19 g/mol
Exact Mass396.96
IUPAC Name4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
SMILESCc1ccc(Cl)c(Sc2cc(C(F)(F)F)[nH]c(=O)c2C(=O)O)c1Cl
InChIInChI=1S/C14H8Cl2F3NO3S/c1-5-2-3-6(15)11(10(5)16)24-7-4-8(14(17,18)19)20-12(21)9(7)13(22)23/h2-4H,1H3,(H,20,21)(H,22,23)
InChIKeyZJDMBJCRDIYOAO-UHFFFAOYSA-N
XLogP4.86
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.19
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
CID 172431952
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238439
6-[dichloro(fluoro)methyl]-4-(2,6-dichloro-3-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238565
4-[3-[(tert-butylsulfinylamino)methyl]-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238605
4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238620
ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238626
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238644
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238659
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238662
4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid;hydrofluoride
CID 177238669
4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238670
4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238704

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid (CID 177238403) is 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid is Cc1ccc(Cl)c(Sc2cc(C(F)(F)F)[nH]c(=O)c2C(=O)O)c1Cl.
What is the InChIKey of 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid?
The InChIKey is ZJDMBJCRDIYOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F3NO3S/c1-5-2-3-6(15)11(10(5)16)24-7-4-8(14(17,18)19)20-12(21)9(7)13(22)23/h2-4H,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid?
4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid has a molecular weight of 398.19 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177238403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).