2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid

C14H13NO4S2 — CID 114598476

IUPAC2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid
SMILESCc1ccc(Sc2ncccc2S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C14H13NO4S2/c1-9-5-6-10(8-11(9)14(16)17)20-13-12(21(2,18)19)4-3-7-15-13/h3-8H,1-2H3,(H,16,17)
InChIKeyXQRXGNILSXUQEH-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.64
Rot. Bonds4

About 2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid

2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid (PubChem CID 114598476) has the molecular formula C14H13NO4S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid
PubChem CID114598476
Molecular FormulaC14H13NO4S2
Molecular Weight323.40 g/mol
Exact Mass323.03
IUPAC Name2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid
SMILESCc1ccc(Sc2ncccc2S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C14H13NO4S2/c1-9-5-6-10(8-11(9)14(16)17)20-13-12(21(2,18)19)4-3-7-15-13/h3-8H,1-2H3,(H,16,17)
InChIKeyXQRXGNILSXUQEH-UHFFFAOYSA-N
XLogP2.64
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 114598457
5-(5-chloropyrimidin-4-yl)sulfanyl-2-methylbenzoic acid
CID 105369012
2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid
CID 43453329
2-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide
CID 24655053
2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 43395315
2-[(2-methyl-5-methylsulfanylbenzoyl)amino]pyridine-3-carboxylic acid
CID 63652866
2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 114598465
3-methyl-1-(3-methylsulfonyl-2-pyridinyl)pyrazole-4-carboxylic acid
CID 114599482
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 55331030
2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 11644442
2-methyl-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid
CID 79042866
N-[1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidin-4-yl]benzamide
CID 24655239

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid (CID 114598476) is 2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid is Cc1ccc(Sc2ncccc2S(C)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is XQRXGNILSXUQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S2/c1-9-5-6-10(8-11(9)14(16)17)20-13-12(21(2,18)19)4-3-7-15-13/h3-8H,1-2H3,(H,16,17).
What are the key properties of 2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid?
2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 323.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 114598476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).