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

C14H8Cl3F2NO4S — CID 177239688

IUPAC6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCOc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)O)c1Cl
InChIInChI=1S/C14H8Cl3F2NO4S/c1-24-6-3-2-5(15)11(10(6)16)25-7-4-8(14(17,18)19)20-12(21)9(7)13(22)23/h2-4H,1H3,(H,20,21)(H,22,23)
InChIKeyAXNJSEPJTXNIIP-UHFFFAOYSA-N
MW430.64 g/mol
LogP4.83
Rot. Bonds5

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

6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 177239688) has the molecular formula C14H8Cl3F2NO4S and a molecular weight of 430.64 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID177239688
Molecular FormulaC14H8Cl3F2NO4S
Molecular Weight430.64 g/mol
Exact Mass428.92
IUPAC Name6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCOc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)O)c1Cl
InChIInChI=1S/C14H8Cl3F2NO4S/c1-24-6-3-2-5(15)11(10(6)16)25-7-4-8(14(17,18)19)20-12(21)9(7)13(22)23/h2-4H,1H3,(H,20,21)(H,22,23)
InChIKeyAXNJSEPJTXNIIP-UHFFFAOYSA-N
XLogP4.83
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 54.83
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

6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
CID 177239635
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238644
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-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238659
4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;ethane
CID 177239019
6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[5-methoxy-6-(2-oxopyrrolidin-1-yl)-1,3-dihydroisoindole-2-carbonyl]-1H-pyridin-2-one
CID 177239396
1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one
CID 177238646
4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;methanol
CID 177238470
tert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate
CID 177239247
1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-(2,2-difluoroethyl)-1,3-diazinan-2-one
CID 177238996
1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 177239513
1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-1,3-diazocan-2-one
CID 177239698

Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 177239688) is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is COc1ccc(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-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is AXNJSEPJTXNIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3F2NO4S/c1-24-6-3-2-5(15)11(10(6)16)25-7-4-8(14(17,18)19)20-12(21)9(7)13(22)23/h2-4H,1H3,(H,20,21)(H,22,23).
What are the key properties of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 430.64 g/mol, XLogP of 4.83, 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-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177239688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).