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

C14H6Cl2F2N2O3S — CID 177239331

IUPAC4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESN#Cc1cccc(Cl)c1Sc1cc(C(F)(F)Cl)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C14H6Cl2F2N2O3S/c15-7-3-1-2-6(5-19)11(7)24-8-4-9(14(16,17)18)20-12(21)10(8)13(22)23/h1-4H,(H,20,21)(H,22,23)
InChIKeyGPJMNLMYINNTSE-UHFFFAOYSA-N
MW391.18 g/mol
LogP4.04
Rot. Bonds4

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

4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 177239331) has the molecular formula C14H6Cl2F2N2O3S and a molecular weight of 391.18 g/mol. Its IUPAC name is 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID177239331
Molecular FormulaC14H6Cl2F2N2O3S
Molecular Weight391.18 g/mol
Exact Mass389.94
IUPAC Name4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESN#Cc1cccc(Cl)c1Sc1cc(C(F)(F)Cl)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C14H6Cl2F2N2O3S/c15-7-3-1-2-6(5-19)11(7)24-8-4-9(14(16,17)18)20-12(21)10(8)13(22)23/h1-4H,(H,20,21)(H,22,23)
InChIKeyGPJMNLMYINNTSE-UHFFFAOYSA-N
XLogP4.04
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.18
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 177239331) is 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid is N#Cc1cccc(Cl)c1Sc1cc(C(F)(F)Cl)[nH]c(=O)c1C(=O)O.
What is the InChIKey of 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is GPJMNLMYINNTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F2N2O3S/c15-7-3-1-2-6(5-19)11(7)24-8-4-9(14(16,17)18)20-12(21)10(8)13(22)23/h1-4H,(H,20,21)(H,22,23).
What are the key properties of 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 391.18 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-cyanophenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177239331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).