4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid

C15H11BrN2O2S — CID 115382285

IUPAC4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
SMILESCc1cc(C)c(C#N)c(Sc2cc(Br)ccc2C(=O)O)n1
InChIInChI=1S/C15H11BrN2O2S/c1-8-5-9(2)18-14(12(8)7-17)21-13-6-10(16)3-4-11(13)15(19)20/h3-6H,1-2H3,(H,19,20)
InChIKeyCRULDTFPBHVZJZ-UHFFFAOYSA-N
MW363.24 g/mol
LogP4.18
Rot. Bonds3

About 4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid

4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid (PubChem CID 115382285) has the molecular formula C15H11BrN2O2S and a molecular weight of 363.24 g/mol. Its IUPAC name is 4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
PubChem CID115382285
Molecular FormulaC15H11BrN2O2S
Molecular Weight363.24 g/mol
Exact Mass361.97
IUPAC Name4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
SMILESCc1cc(C)c(C#N)c(Sc2cc(Br)ccc2C(=O)O)n1
InChIInChI=1S/C15H11BrN2O2S/c1-8-5-9(2)18-14(12(8)7-17)21-13-6-10(16)3-4-11(13)15(19)20/h3-6H,1-2H3,(H,19,20)
InChIKeyCRULDTFPBHVZJZ-UHFFFAOYSA-N
XLogP4.18
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 79554315
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 5175428
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 19059694
4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 115382255
N-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]acetamide
CID 15743749
4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid
CID 115382334
4-bromo-2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 115382260
4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
CID 2393766
2-(3-hydroxyphenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 104590981
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N,N-dimethylpropanamide
CID 51209606
4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid
CID 115382337
2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3111095

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid (CID 115382285) is 4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid is Cc1cc(C)c(C#N)c(Sc2cc(Br)ccc2C(=O)O)n1.
What is the InChIKey of 4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is CRULDTFPBHVZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2S/c1-8-5-9(2)18-14(12(8)7-17)21-13-6-10(16)3-4-11(13)15(19)20/h3-6H,1-2H3,(H,19,20).
What are the key properties of 4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid?
4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 363.24 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 115382285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).