5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid

C12H9ClN2O2S — CID 107198800

IUPAC5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid
SMILESNc1cc(Cl)c(Sc2ccncc2)c(C(=O)O)c1
InChIInChI=1S/C12H9ClN2O2S/c13-10-6-7(14)5-9(12(16)17)11(10)18-8-1-3-15-4-2-8/h1-6H,14H2,(H,16,17)
InChIKeyJGBIQTSKJPSCOC-UHFFFAOYSA-N
MW280.74 g/mol
LogP3.17
Rot. Bonds3

About 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid

5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid (PubChem CID 107198800) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid
PubChem CID107198800
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid
SMILESNc1cc(Cl)c(Sc2ccncc2)c(C(=O)O)c1
InChIInChI=1S/C12H9ClN2O2S/c13-10-6-7(14)5-9(12(16)17)11(10)18-8-1-3-15-4-2-8/h1-6H,14H2,(H,16,17)
InChIKeyJGBIQTSKJPSCOC-UHFFFAOYSA-N
XLogP3.17
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid
CID 107198430
5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid
CID 107198741
5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoic acid
CID 107198419
5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 107198631
5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 107198695
5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 107198453
5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid
CID 107198842
5-amino-2-fluoro-4-pyridin-4-ylsulfanylbenzoic acid
CID 113394307
bis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine
CID 71380958
5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzamide
CID 107198405
5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 107198513
methyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate
CID 107198403

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid?
The IUPAC name of 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid (CID 107198800) is 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid is Nc1cc(Cl)c(Sc2ccncc2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid?
The InChIKey is JGBIQTSKJPSCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c13-10-6-7(14)5-9(12(16)17)11(10)18-8-1-3-15-4-2-8/h1-6H,14H2,(H,16,17).
What are the key properties of 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid?
5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid has a molecular weight of 280.74 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid is sourced from PubChem (CID 107198800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).