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

C13H10BrClN2O2S — CID 103582261

IUPAC2-[(5-bromo-3-chloro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(Sc2ncc(Br)cc2Cl)n1
InChIInChI=1S/C13H10BrClN2O2S/c1-6-3-7(2)17-12(10(6)13(18)19)20-11-9(15)4-8(14)5-16-11/h3-5H,1-2H3,(H,18,19)
InChIKeyBBQGPKPCCGYLMP-UHFFFAOYSA-N
MW373.66 g/mol
LogP4.36
Rot. Bonds3

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

2-[(5-bromo-3-chloro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 103582261) has the molecular formula C13H10BrClN2O2S and a molecular weight of 373.66 g/mol. Its IUPAC name is 2-[(5-bromo-3-chloro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-chloro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID103582261
Molecular FormulaC13H10BrClN2O2S
Molecular Weight373.66 g/mol
Exact Mass371.93
IUPAC Name2-[(5-bromo-3-chloro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(Sc2ncc(Br)cc2Cl)n1
InChIInChI=1S/C13H10BrClN2O2S/c1-6-3-7(2)17-12(10(6)13(18)19)20-11-9(15)4-8(14)5-16-11/h3-5H,1-2H3,(H,18,19)
InChIKeyBBQGPKPCCGYLMP-UHFFFAOYSA-N
XLogP4.36
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.66
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5-bromo-3-chloro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 66342753
4,6-dimethyl-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 54896310
4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid
CID 60677502
2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 63653201
2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 81105842
2-cycloheptylsulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 82925766
2-[(2-carbamoyl-4-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
CID 61357969
2-(2-fluorophenyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 60677697
2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678696
4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid
CID 60704995
5-bromo-3-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 103583844
2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 55061386

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-chloro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(5-bromo-3-chloro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid (CID 103582261) is 2-[(5-bromo-3-chloro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-3-chloro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-3-chloro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(Sc2ncc(Br)cc2Cl)n1.
What is the InChIKey of 2-[(5-bromo-3-chloro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is BBQGPKPCCGYLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2S/c1-6-3-7(2)17-12(10(6)13(18)19)20-11-9(15)4-8(14)5-16-11/h3-5H,1-2H3,(H,18,19).
What are the key properties of 2-[(5-bromo-3-chloro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
2-[(5-bromo-3-chloro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 373.66 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-chloro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 103582261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).