2,6-dimethyl-4-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid

C13H14N2O2S — CID 81053456

IUPAC2,6-dimethyl-4-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid
SMILESCc1cc(NCc2ccsc2)c(C(=O)O)c(C)n1
InChIInChI=1S/C13H14N2O2S/c1-8-5-11(12(13(16)17)9(2)15-8)14-6-10-3-4-18-7-10/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCXTLVFUEMJVQLW-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.07
Rot. Bonds4

About 2,6-dimethyl-4-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid

2,6-dimethyl-4-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid (PubChem CID 81053456) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2,6-dimethyl-4-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid
PubChem CID81053456
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2,6-dimethyl-4-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid
SMILESCc1cc(NCc2ccsc2)c(C(=O)O)c(C)n1
InChIInChI=1S/C13H14N2O2S/c1-8-5-11(12(13(16)17)9(2)15-8)14-6-10-3-4-18-7-10/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCXTLVFUEMJVQLW-UHFFFAOYSA-N
XLogP3.07
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid?
The IUPAC name of 2,6-dimethyl-4-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid (CID 81053456) is 2,6-dimethyl-4-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid is Cc1cc(NCc2ccsc2)c(C(=O)O)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid?
The InChIKey is CXTLVFUEMJVQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8-5-11(12(13(16)17)9(2)15-8)14-6-10-3-4-18-7-10/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2,6-dimethyl-4-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid?
2,6-dimethyl-4-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 81053456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).