2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid

C13H14N2O2S — CID 114198700

IUPAC2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid
SMILESCC(NCc1ncccc1C(=O)O)c1ccsc1
InChIInChI=1S/C13H14N2O2S/c1-9(10-4-6-18-8-10)15-7-12-11(13(16)17)3-2-5-14-12/h2-6,8-9,15H,7H2,1H3,(H,16,17)
InChIKeyOLIGTHTYEMFOTO-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.69
Rot. Bonds5

About 2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid

2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid (PubChem CID 114198700) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid
PubChem CID114198700
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid
SMILESCC(NCc1ncccc1C(=O)O)c1ccsc1
InChIInChI=1S/C13H14N2O2S/c1-9(10-4-6-18-8-10)15-7-12-11(13(16)17)3-2-5-14-12/h2-6,8-9,15H,7H2,1H3,(H,16,17)
InChIKeyOLIGTHTYEMFOTO-UHFFFAOYSA-N
XLogP2.69
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-pyridin-2-ylethylamino)methyl]pyridine-3-carboxylic acid
CID 114198630
2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid
CID 103249717
2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid
CID 103249719
2-(2-methylpropyl)pyridine-3-carboxylic acid
CID 83914927
2-[[[(1S)-1-cyclohexylethyl]amino]methyl]pyridine-3-carboxylic acid
CID 114198751
3-fluoro-2-(1-thiophen-3-ylethylamino)pyridine-4-carboxylic acid
CID 105382273
N-[(1-ethylimidazol-2-yl)methyl]-1-thiophen-3-ylethanamine
CID 62841853
3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103249708
3-amino-N-(1-thiophen-3-ylethyl)pyridine-2-carboxamide
CID 104742232
5-[1-[(3-ethyl-2-pyridinyl)methylamino]ethyl]benzene-1,3-diol
CID 107707041
3-(1-thiophen-3-ylethylamino)propan-1-ol
CID 53274757
2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid
CID 163000699

Frequently Asked Questions

What is the IUPAC name of 2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid (CID 114198700) is 2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid is CC(NCc1ncccc1C(=O)O)c1ccsc1.
What is the InChIKey of 2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid?
The InChIKey is OLIGTHTYEMFOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9(10-4-6-18-8-10)15-7-12-11(13(16)17)3-2-5-14-12/h2-6,8-9,15H,7H2,1H3,(H,16,17).
What are the key properties of 2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid?
2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114198700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).