4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid

C13H7ClN2O2S — CID 79554643

IUPAC4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid
SMILESN#Cc1ccc(Sc2ccnc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C13H7ClN2O2S/c14-10-5-8(7-15)1-2-12(10)19-9-3-4-16-11(6-9)13(17)18/h1-6H,(H,17,18)
InChIKeyQIYJOVFWIVRFNH-UHFFFAOYSA-N
MW290.73 g/mol
LogP3.46
Rot. Bonds3

About 4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid

4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid (PubChem CID 79554643) has the molecular formula C13H7ClN2O2S and a molecular weight of 290.73 g/mol. Its IUPAC name is 4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid
PubChem CID79554643
Molecular FormulaC13H7ClN2O2S
Molecular Weight290.73 g/mol
Exact Mass289.99
IUPAC Name4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid
SMILESN#Cc1ccc(Sc2ccnc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C13H7ClN2O2S/c14-10-5-8(7-15)1-2-12(10)19-9-3-4-16-11(6-9)13(17)18/h1-6H,(H,17,18)
InChIKeyQIYJOVFWIVRFNH-UHFFFAOYSA-N
XLogP3.46
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid
CID 79139275
4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 81294635
4-(2-chloro-4-cyanoanilino)pyridine-2-carboxylic acid
CID 107808817
3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile
CID 63538752
5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid
CID 63943982
3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
CID 63087903
4-(2-fluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 43143103
4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 113321077
4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid
CID 115382334
4-(2,4-dimethylphenyl)sulfanylpyridine-2-carboxylic acid
CID 43326175
4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid
CID 79554467
3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 63086721

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid (CID 79554643) is 4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid is N#Cc1ccc(Sc2ccnc(C(=O)O)c2)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid?
The InChIKey is QIYJOVFWIVRFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O2S/c14-10-5-8(7-15)1-2-12(10)19-9-3-4-16-11(6-9)13(17)18/h1-6H,(H,17,18).
What are the key properties of 4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid?
4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid has a molecular weight of 290.73 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 79554643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).