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

C14H5Cl2F3N2O3S — CID 177239584

IUPAC4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
SMILESN#Cc1ccc(Cl)c(Sc2cc(C(F)(F)F)[nH]c(=O)c2C(=O)O)c1Cl
InChIInChI=1S/C14H5Cl2F3N2O3S/c15-6-2-1-5(4-20)10(16)11(6)25-7-3-8(14(17,18)19)21-12(22)9(7)13(23)24/h1-3H,(H,21,22)(H,23,24)
InChIKeyLNNZWRFAPIJNFD-UHFFFAOYSA-N
MW409.17 g/mol
LogP4.42
Rot. Bonds3

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

4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid (PubChem CID 177239584) has the molecular formula C14H5Cl2F3N2O3S and a molecular weight of 409.17 g/mol. Its IUPAC name is 4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
PubChem CID177239584
Molecular FormulaC14H5Cl2F3N2O3S
Molecular Weight409.17 g/mol
Exact Mass407.94
IUPAC Name4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
SMILESN#Cc1ccc(Cl)c(Sc2cc(C(F)(F)F)[nH]c(=O)c2C(=O)O)c1Cl
InChIInChI=1S/C14H5Cl2F3N2O3S/c15-6-2-1-5(4-20)10(16)11(6)25-7-3-8(14(17,18)19)21-12(22)9(7)13(23)24/h1-3H,(H,21,22)(H,23,24)
InChIKeyLNNZWRFAPIJNFD-UHFFFAOYSA-N
XLogP4.42
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.17
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
CID 172431952
4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
CID 177238403
4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
CID 177238512
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
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
6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238741
ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238757
4-[3-[(tert-butylsulfanylamino)methyl]-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238810
ethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 177238846

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid (CID 177239584) is 4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid is N#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-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid?
The InChIKey is LNNZWRFAPIJNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl2F3N2O3S/c15-6-2-1-5(4-20)10(16)11(6)25-7-3-8(14(17,18)19)21-12(22)9(7)13(23)24/h1-3H,(H,21,22)(H,23,24).
What are the key properties of 4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid?
4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid has a molecular weight of 409.17 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177239584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).