2-[(5-fluoro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid

C13H11FN2O2S — CID 61358947

IUPAC2-[(5-fluoro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(Sc2ccc(F)cn2)n1
InChIInChI=1S/C13H11FN2O2S/c1-7-5-8(2)16-12(11(7)13(17)18)19-10-4-3-9(14)6-15-10/h3-6H,1-2H3,(H,17,18)
InChIKeyNELPOOZFWZQSNO-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.08
Rot. Bonds3

About 2-[(5-fluoro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid

2-[(5-fluoro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 61358947) has the molecular formula C13H11FN2O2S and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[(5-fluoro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID61358947
Molecular FormulaC13H11FN2O2S
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Name2-[(5-fluoro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(Sc2ccc(F)cn2)n1
InChIInChI=1S/C13H11FN2O2S/c1-7-5-8(2)16-12(11(7)13(17)18)19-10-4-3-9(14)6-15-10/h3-6H,1-2H3,(H,17,18)
InChIKeyNELPOOZFWZQSNO-UHFFFAOYSA-N
XLogP3.08
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(5-fluoro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid (CID 61358947) is 2-[(5-fluoro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(5-fluoro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(5-fluoro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(Sc2ccc(F)cn2)n1.
What is the InChIKey of 2-[(5-fluoro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is NELPOOZFWZQSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S/c1-7-5-8(2)16-12(11(7)13(17)18)19-10-4-3-9(14)6-15-10/h3-6H,1-2H3,(H,17,18).
What are the key properties of 2-[(5-fluoro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
2-[(5-fluoro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 61358947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).