3-[(5-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid

C12H12N2O2S — CID 77106317

IUPAC3-[(5-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
SMILESCc1ccc(CNc2cnccc2C(=O)O)s1
InChIInChI=1S/C12H12N2O2S/c1-8-2-3-9(17-8)6-14-11-7-13-5-4-10(11)12(15)16/h2-5,7,14H,6H2,1H3,(H,15,16)
InChIKeyRFUZGPWCXINBNW-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.76
Rot. Bonds4

About 3-[(5-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid

3-[(5-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid (PubChem CID 77106317) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-[(5-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(5-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
PubChem CID77106317
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-[(5-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
SMILESCc1ccc(CNc2cnccc2C(=O)O)s1
InChIInChI=1S/C12H12N2O2S/c1-8-2-3-9(17-8)6-14-11-7-13-5-4-10(11)12(15)16/h2-5,7,14H,6H2,1H3,(H,15,16)
InChIKeyRFUZGPWCXINBNW-UHFFFAOYSA-N
XLogP2.76
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(5-methylthiophen-2-yl)methylamino]pyridine-4-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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[(5-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid (CID 77106317) is 3-[(5-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[(5-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[(5-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid is Cc1ccc(CNc2cnccc2C(=O)O)s1.
What is the InChIKey of 3-[(5-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid?
The InChIKey is RFUZGPWCXINBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-2-3-9(17-8)6-14-11-7-13-5-4-10(11)12(15)16/h2-5,7,14H,6H2,1H3,(H,15,16).
What are the key properties of 3-[(5-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid?
3-[(5-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid has a molecular weight of 248.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 77106317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).