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

C15H10Cl3F2NO4S — CID 177238439

IUPAC6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCOCc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)O)c1Cl
InChIInChI=1S/C15H10Cl3F2NO4S/c1-25-5-6-2-3-7(16)12(11(6)17)26-8-4-9(15(18,19)20)21-13(22)10(8)14(23)24/h2-4H,5H2,1H3,(H,21,22)(H,23,24)
InChIKeyLRQVFRBUMUSTEF-UHFFFAOYSA-N
MW444.67 g/mol
LogP4.97
Rot. Bonds6

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

6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 177238439) has the molecular formula C15H10Cl3F2NO4S and a molecular weight of 444.67 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID177238439
Molecular FormulaC15H10Cl3F2NO4S
Molecular Weight444.67 g/mol
Exact Mass442.94
IUPAC Name6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCOCc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)O)c1Cl
InChIInChI=1S/C15H10Cl3F2NO4S/c1-25-5-6-2-3-7(16)12(11(6)17)26-8-4-9(15(18,19)20)21-13(22)10(8)14(23)24/h2-4H,5H2,1H3,(H,21,22)(H,23,24)
InChIKeyLRQVFRBUMUSTEF-UHFFFAOYSA-N
XLogP4.97
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.67
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238626
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238662
ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238699
6-[Chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-hydroxy-1,2-dihydropyridine-3-carboxylic acid
CID 177238708
ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238757
ethyl 4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 177238846
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-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177239263
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride
CID 177239293
ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177239342

Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 177238439) is 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is COCc1ccc(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-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is LRQVFRBUMUSTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3F2NO4S/c1-25-5-6-2-3-7(16)12(11(6)17)26-8-4-9(15(18,19)20)21-13(22)10(8)14(23)24/h2-4H,5H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 444.67 g/mol, XLogP of 4.97, 6 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-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177238439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).