2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carboxylic acid

C14H13NO4S — CID 2801047

IUPAC2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carboxylic acid
SMILESCOc1ccc(OC)c(Sc2ncccc2C(=O)O)c1
InChIInChI=1S/C14H13NO4S/c1-18-9-5-6-11(19-2)12(8-9)20-13-10(14(16)17)4-3-7-15-13/h3-8H,1-2H3,(H,16,17)
InChIKeyXCMCGMQCBXMWIX-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.95
Rot. Bonds5

About 2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carboxylic acid

2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 2801047) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carboxylic acid
PubChem CID2801047
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carboxylic acid
SMILESCOc1ccc(OC)c(Sc2ncccc2C(=O)O)c1
InChIInChI=1S/C14H13NO4S/c1-18-9-5-6-11(19-2)12(8-9)20-13-10(14(16)17)4-3-7-15-13/h3-8H,1-2H3,(H,16,17)
InChIKeyXCMCGMQCBXMWIX-UHFFFAOYSA-N
XLogP2.95
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methoxyphenyl nicotinate
CID 532682
2-[(2,5-Dimethoxy-phenylcarbamoyl)-methylsulfanyl]-nicotinic acid
CID 652069
2-[(5-Formyl-2-methoxybenzyl)thio]nicotinic acid
CID 3474318
2-{[1-(4-Methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}pyridine-3-carboxylic acid
CID 2879664
6-({[(4-Butoxyphenyl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylic acid
CID 16013583
6-(3-Methoxyphenyl)sulfanylpyridine-3-carboxylic acid
CID 28401377
2-(2,5-dimethoxyphenyl)sulfanyl-N-(2-ethoxyethyl)pyridine-3-carboxamide
CID 44775627
Ethyl 2-[[2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carbonyl]amino]acetate
CID 44775630
N-(cyclopropylmethyl)-2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carboxamide
CID 44775635
2-(2,5-dimethoxyphenyl)sulfanyl-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 44775648
N-(2-cyanoethyl)-2-(2,5-dimethoxyphenyl)sulfanyl-N-methylpyridine-3-carboxamide
CID 44775933
2-(2,5-dimethoxyphenyl)sulfanyl-N-(2-methylsulfanylethyl)pyridine-3-carboxamide
CID 44775987

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carboxylic acid (CID 2801047) is 2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carboxylic acid is COc1ccc(OC)c(Sc2ncccc2C(=O)O)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is XCMCGMQCBXMWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-18-9-5-6-11(19-2)12(8-9)20-13-10(14(16)17)4-3-7-15-13/h3-8H,1-2H3,(H,16,17).
What are the key properties of 2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carboxylic acid?
2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2801047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).