3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid

C12H11NO3S — CID 55182251

IUPAC3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1CSCc1ccco1
InChIInChI=1S/C12H11NO3S/c14-12(15)11-9(3-1-5-13-11)7-17-8-10-4-2-6-16-10/h1-6H,7-8H2,(H,14,15)
InChIKeyXEVKNDYVCVZLCN-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.81
Rot. Bonds5

About 3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid

3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid (PubChem CID 55182251) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid
PubChem CID55182251
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1CSCc1ccco1
InChIInChI=1S/C12H11NO3S/c14-12(15)11-9(3-1-5-13-11)7-17-8-10-4-2-6-16-10/h1-6H,7-8H2,(H,14,15)
InChIKeyXEVKNDYVCVZLCN-UHFFFAOYSA-N
XLogP2.81
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid
CID 113457461
3-(1,3-oxazol-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 106926135
3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63098781
3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid
CID 63098284
3-(furan-2-ylmethyl)pyridine-2-carboxamide
CID 140674320
3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 66104771
3-(oxetan-3-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 79327023
4-(furan-2-ylmethylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 102973750
3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63099626
2-[(2-methylphenyl)methylsulfanylmethyl]furan
CID 78761613
acetic acid;3-ethylpyridine-2-carboxylic acid
CID 118035690
3-(thiophen-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63098916

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid (CID 55182251) is 3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid is O=C(O)c1ncccc1CSCc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid?
The InChIKey is XEVKNDYVCVZLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c14-12(15)11-9(3-1-5-13-11)7-17-8-10-4-2-6-16-10/h1-6H,7-8H2,(H,14,15).
What are the key properties of 3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid?
3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid has a molecular weight of 249.29 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 55182251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).