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

C14H6Cl3F2NO4S — CID 177238644

IUPAC6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESO=Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)O)c1Cl
InChIInChI=1S/C14H6Cl3F2NO4S/c15-6-2-1-5(4-21)10(16)11(6)25-7-3-8(14(17,18)19)20-12(22)9(7)13(23)24/h1-4H,(H,20,22)(H,23,24)
InChIKeyMCBIXDRHZPNNJX-UHFFFAOYSA-N
MW428.63 g/mol
LogP4.63
Rot. Bonds5

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

6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 177238644) has the molecular formula C14H6Cl3F2NO4S and a molecular weight of 428.63 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID177238644
Molecular FormulaC14H6Cl3F2NO4S
Molecular Weight428.63 g/mol
Exact Mass426.91
IUPAC Name6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESO=Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)O)c1Cl
InChIInChI=1S/C14H6Cl3F2NO4S/c15-6-2-1-5(4-21)10(16)11(6)25-7-3-8(14(17,18)19)20-12(22)9(7)13(23)24/h1-4H,(H,20,22)(H,23,24)
InChIKeyMCBIXDRHZPNNJX-UHFFFAOYSA-N
XLogP4.63
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.63
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
CID 177238403
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-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238969
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177239077
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177239174
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177239263
ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177239268
4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
CID 177239584
2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide
CID 177238629
2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-methyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzaldehyde
CID 177238981
2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid
CID 177239168

Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 177238644) is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is O=Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)O)c1Cl.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is MCBIXDRHZPNNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl3F2NO4S/c15-6-2-1-5(4-21)10(16)11(6)25-7-3-8(14(17,18)19)20-12(22)9(7)13(23)24/h1-4H,(H,20,22)(H,23,24).
What are the key properties of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 428.63 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177238644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).