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

C14H6ClF3N2O3S — CID 177238512

IUPAC4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
SMILESN#Cc1cccc(Cl)c1Sc1cc(C(F)(F)F)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C14H6ClF3N2O3S/c15-7-3-1-2-6(5-19)11(7)24-8-4-9(14(16,17)18)20-12(21)10(8)13(22)23/h1-4H,(H,20,21)(H,22,23)
InChIKeyMBRGOZMYZGNTFM-UHFFFAOYSA-N
MW374.73 g/mol
LogP3.77
Rot. Bonds3

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

4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid (PubChem CID 177238512) has the molecular formula C14H6ClF3N2O3S and a molecular weight of 374.73 g/mol. Its IUPAC name is 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
PubChem CID177238512
Molecular FormulaC14H6ClF3N2O3S
Molecular Weight374.73 g/mol
Exact Mass373.97
IUPAC Name4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
SMILESN#Cc1cccc(Cl)c1Sc1cc(C(F)(F)F)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C14H6ClF3N2O3S/c15-7-3-1-2-6(5-19)11(7)24-8-4-9(14(16,17)18)20-12(21)10(8)13(22)23/h1-4H,(H,20,21)(H,22,23)
InChIKeyMBRGOZMYZGNTFM-UHFFFAOYSA-N
XLogP3.77
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.73
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
CID 172431952
4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238620
6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238741
ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate
CID 177238830
6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238837
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177239174
4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
CID 177239209
ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 177239257
4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 177239331
ethane;ethyl 4-(2,6-dichloro-4-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 177239484
4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
CID 177239584
ethyl 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 177239631

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid (CID 177238512) is 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid is N#Cc1cccc(Cl)c1Sc1cc(C(F)(F)F)[nH]c(=O)c1C(=O)O.
What is the InChIKey of 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid?
The InChIKey is MBRGOZMYZGNTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF3N2O3S/c15-7-3-1-2-6(5-19)11(7)24-8-4-9(14(16,17)18)20-12(21)10(8)13(22)23/h1-4H,(H,20,21)(H,22,23).
What are the key properties of 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid?
4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid has a molecular weight of 374.73 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177238512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).