4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;ethane

C15H12Cl2F3NO3S — CID 177239019

IUPAC4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;ethane
SMILESCC.O=C(O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C13H6Cl2F3NO3S.C2H6/c14-5-2-1-3-6(15)10(5)23-7-4-8(13(16,17)18)19-11(20)9(7)12(21)22;1-2/h1-4H,(H,19,20)(H,21,22);1-2H3
InChIKeyLMLMZMQLGADMMG-UHFFFAOYSA-N
MW414.23 g/mol
LogP5.58
Rot. Bonds3

About 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;ethane

4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;ethane (PubChem CID 177239019) has the molecular formula C15H12Cl2F3NO3S and a molecular weight of 414.23 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;ethane
PubChem CID177239019
Molecular FormulaC15H12Cl2F3NO3S
Molecular Weight414.23 g/mol
Exact Mass412.99
IUPAC Name4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;ethane
SMILESCC.O=C(O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C13H6Cl2F3NO3S.C2H6/c14-5-2-1-3-6(15)10(5)23-7-4-8(13(16,17)18)19-11(20)9(7)12(21)22;1-2/h1-4H,(H,19,20)(H,21,22);1-2H3
InChIKeyLMLMZMQLGADMMG-UHFFFAOYSA-N
XLogP5.58
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.23
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;ethane?
The IUPAC name of 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;ethane (CID 177239019) is 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;ethane.
What is the SMILES notation for 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;ethane?
The canonical SMILES for 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;ethane is CC.O=C(O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;ethane?
The InChIKey is LMLMZMQLGADMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F3NO3S.C2H6/c14-5-2-1-3-6(15)10(5)23-7-4-8(13(16,17)18)19-11(20)9(7)12(21)22;1-2/h1-4H,(H,19,20)(H,21,22);1-2H3.
What are the key properties of 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;ethane?
4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;ethane has a molecular weight of 414.23 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;ethane is sourced from PubChem (CID 177239019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).