2-(chloromethyl)-6-(2-thiophen-2-ylethyl)pyridine-3-carboxylic acid

C13H12ClNO2S — CID 174794822

IUPAC2-(chloromethyl)-6-(2-thiophen-2-ylethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CCc2cccs2)nc1CCl
InChIInChI=1S/C13H12ClNO2S/c14-8-12-11(13(16)17)6-4-9(15-12)3-5-10-2-1-7-18-10/h1-2,4,6-7H,3,5,8H2,(H,16,17)
InChIKeyOCLXUJPOVGTERQ-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.37
Rot. Bonds5

About 2-(chloromethyl)-6-(2-thiophen-2-ylethyl)pyridine-3-carboxylic acid

2-(chloromethyl)-6-(2-thiophen-2-ylethyl)pyridine-3-carboxylic acid (PubChem CID 174794822) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 2-(chloromethyl)-6-(2-thiophen-2-ylethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(chloromethyl)-6-(2-thiophen-2-ylethyl)pyridine-3-carboxylic acid
PubChem CID174794822
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name2-(chloromethyl)-6-(2-thiophen-2-ylethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CCc2cccs2)nc1CCl
InChIInChI=1S/C13H12ClNO2S/c14-8-12-11(13(16)17)6-4-9(15-12)3-5-10-2-1-7-18-10/h1-2,4,6-7H,3,5,8H2,(H,16,17)
InChIKeyOCLXUJPOVGTERQ-UHFFFAOYSA-N
XLogP3.37
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-(2-thiophen-2-ylethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(chloromethyl)-6-(2-thiophen-2-ylethyl)pyridine-3-carboxylic acid (CID 174794822) is 2-(chloromethyl)-6-(2-thiophen-2-ylethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(chloromethyl)-6-(2-thiophen-2-ylethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(chloromethyl)-6-(2-thiophen-2-ylethyl)pyridine-3-carboxylic acid is O=C(O)c1ccc(CCc2cccs2)nc1CCl.
What is the InChIKey of 2-(chloromethyl)-6-(2-thiophen-2-ylethyl)pyridine-3-carboxylic acid?
The InChIKey is OCLXUJPOVGTERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c14-8-12-11(13(16)17)6-4-9(15-12)3-5-10-2-1-7-18-10/h1-2,4,6-7H,3,5,8H2,(H,16,17).
What are the key properties of 2-(chloromethyl)-6-(2-thiophen-2-ylethyl)pyridine-3-carboxylic acid?
2-(chloromethyl)-6-(2-thiophen-2-ylethyl)pyridine-3-carboxylic acid has a molecular weight of 281.76 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-(2-thiophen-2-ylethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 174794822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).