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

C15H11Cl2F2NO3S — CID 177239644

IUPAC6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cccc(Cl)c1Sc1cc(C(F)(F)Cl)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C15H11Cl2F2NO3S/c1-2-7-4-3-5-8(16)12(7)24-9-6-10(15(17,18)19)20-13(21)11(9)14(22)23/h3-6H,2H2,1H3,(H,20,21)(H,22,23)
InChIKeyBWUNEGXPKLROFE-UHFFFAOYSA-N
MW394.23 g/mol
LogP4.73
Rot. Bonds5

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

6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 177239644) has the molecular formula C15H11Cl2F2NO3S and a molecular weight of 394.23 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID177239644
Molecular FormulaC15H11Cl2F2NO3S
Molecular Weight394.23 g/mol
Exact Mass392.98
IUPAC Name6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cccc(Cl)c1Sc1cc(C(F)(F)Cl)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C15H11Cl2F2NO3S/c1-2-7-4-3-5-8(16)12(7)24-9-6-10(15(17,18)19)20-13(21)11(9)14(22)23/h3-6H,2H2,1H3,(H,20,21)(H,22,23)
InChIKeyBWUNEGXPKLROFE-UHFFFAOYSA-N
XLogP4.73
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 177239644) is 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is CCc1cccc(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-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is BWUNEGXPKLROFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F2NO3S/c1-2-7-4-3-5-8(16)12(7)24-9-6-10(15(17,18)19)20-13(21)11(9)14(22)23/h3-6H,2H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 394.23 g/mol, XLogP of 4.73, 5 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-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177239644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).