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

C12H12N2O2S — CID 112726150

IUPAC2-[(3-methylthiophen-2-yl)methylamino]pyridine-3-carboxylic acid
SMILESCc1ccsc1CNc1ncccc1C(=O)O
InChIInChI=1S/C12H12N2O2S/c1-8-4-6-17-10(8)7-14-11-9(12(15)16)3-2-5-13-11/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyGIDVSGXIJGUURN-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.76
Rot. Bonds4

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

2-[(3-methylthiophen-2-yl)methylamino]pyridine-3-carboxylic acid (PubChem CID 112726150) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-[(3-methylthiophen-2-yl)methylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methylthiophen-2-yl)methylamino]pyridine-3-carboxylic acid
PubChem CID112726150
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-[(3-methylthiophen-2-yl)methylamino]pyridine-3-carboxylic acid
SMILESCc1ccsc1CNc1ncccc1C(=O)O
InChIInChI=1S/C12H12N2O2S/c1-8-4-6-17-10(8)7-14-11-9(12(15)16)3-2-5-13-11/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyGIDVSGXIJGUURN-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylthiophen-2-yl)methylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3-methylthiophen-2-yl)methylamino]pyridine-3-carboxylic acid (CID 112726150) is 2-[(3-methylthiophen-2-yl)methylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3-methylthiophen-2-yl)methylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3-methylthiophen-2-yl)methylamino]pyridine-3-carboxylic acid is Cc1ccsc1CNc1ncccc1C(=O)O.
What is the InChIKey of 2-[(3-methylthiophen-2-yl)methylamino]pyridine-3-carboxylic acid?
The InChIKey is GIDVSGXIJGUURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-4-6-17-10(8)7-14-11-9(12(15)16)3-2-5-13-11/h2-6H,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(3-methylthiophen-2-yl)methylamino]pyridine-3-carboxylic acid?
2-[(3-methylthiophen-2-yl)methylamino]pyridine-3-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 2-[(3-methylthiophen-2-yl)methylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 112726150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).