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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Related Compounds

2-(chloromethyl)-6-thiophen-2-ylpyridine-3-carboxylic acid
CID 141450191
5-chloro-2-(2-thiophen-2-ylethyl)benzoic acid
CID 154103735
6-methyl-2-(2-thiophen-2-ylethoxy)pyridine-3-carboxylic acid
CID 62702609
N-[4-(2-thiophen-2-ylethyl)-1,3-thiazol-2-yl]acetamide
CID 154216694
2-[2-(2-thiophen-2-ylethyl)-1,3-thiazol-4-yl]acetic acid
CID 82088222
3-chloro-6-(thiophen-2-ylmethyl)pyridazine-4-carboxylic acid
CID 117127263
4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid
CID 55079363
benzene;methane;2-thiophen-2-ylacetic acid
CID 70426530
2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid
CID 81346812
2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 62945920
4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103235532
1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea
CID 3286045

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).