6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid

C14H9Cl2F2NO3S — CID 177238837

IUPAC6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCc1cccc(Cl)c1Sc1cc(C(F)(F)Cl)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C14H9Cl2F2NO3S/c1-6-3-2-4-7(15)11(6)23-8-5-9(14(16,17)18)19-12(20)10(8)13(21)22/h2-5H,1H3,(H,19,20)(H,21,22)
InChIKeyIGLAMKAYSUKGTJ-UHFFFAOYSA-N
MW380.20 g/mol
LogP4.47
Rot. Bonds4

About 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid

6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 177238837) has the molecular formula C14H9Cl2F2NO3S and a molecular weight of 380.20 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID177238837
Molecular FormulaC14H9Cl2F2NO3S
Molecular Weight380.20 g/mol
Exact Mass378.96
IUPAC Name6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCc1cccc(Cl)c1Sc1cc(C(F)(F)Cl)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C14H9Cl2F2NO3S/c1-6-3-2-4-7(15)11(6)23-8-5-9(14(16,17)18)19-12(20)10(8)13(21)22/h2-5H,1H3,(H,19,20)(H,21,22)
InChIKeyIGLAMKAYSUKGTJ-UHFFFAOYSA-N
XLogP4.47
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-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-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
CID 177238403
6-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238441
4-(2-chloro-6-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
CID 177238512
6-[dichloro(fluoro)methyl]-4-(2,6-dichloro-3-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238565
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-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
ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238716
6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238741
3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one
CID 177238761

Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 177238837) is 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is Cc1cccc(Cl)c1Sc1cc(C(F)(F)Cl)[nH]c(=O)c1C(=O)O.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is IGLAMKAYSUKGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F2NO3S/c1-6-3-2-4-7(15)11(6)23-8-5-9(14(16,17)18)19-12(20)10(8)13(21)22/h2-5H,1H3,(H,19,20)(H,21,22).
What are the key properties of 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 380.20 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177238837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).