2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid

C13H12N2O3S — CID 63992161

IUPAC2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCOc1cccc(CSc2ncccc2C(=O)O)n1
InChIInChI=1S/C13H12N2O3S/c1-18-11-6-2-4-9(15-11)8-19-12-10(13(16)17)5-3-7-14-12/h2-7H,8H2,1H3,(H,16,17)
InChIKeyWWKLOMXZDFSRNI-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.48
Rot. Bonds5

About 2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid

2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 63992161) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID63992161
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCOc1cccc(CSc2ncccc2C(=O)O)n1
InChIInChI=1S/C13H12N2O3S/c1-18-11-6-2-4-9(15-11)8-19-12-10(13(16)17)5-3-7-14-12/h2-7H,8H2,1H3,(H,16,17)
InChIKeyWWKLOMXZDFSRNI-UHFFFAOYSA-N
XLogP2.48
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 859340
2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 107041002
2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 26435129
2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 10572066
2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 4249714
2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 10688093
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid
CID 112587932
2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid
CID 106988349
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-[(5-methyl-3-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 102880277
2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid
CID 103177403
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid (CID 63992161) is 2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid is COc1cccc(CSc2ncccc2C(=O)O)n1.
What is the InChIKey of 2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is WWKLOMXZDFSRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-18-11-6-2-4-9(15-11)8-19-12-10(13(16)17)5-3-7-14-12/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid?
2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 276.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 63992161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).