4-(2-thiophen-2-ylethylamino)benzoic acid

C13H13NO2S — CID 13079685

IUPAC4-(2-thiophen-2-ylethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCc2cccs2)cc1
InChIInChI=1S/C13H13NO2S/c15-13(16)10-3-5-11(6-4-10)14-8-7-12-2-1-9-17-12/h1-6,9,14H,7-8H2,(H,15,16)
InChIKeyYRQCINPHLQENIA-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.10
Rot. Bonds5

About 4-(2-thiophen-2-ylethylamino)benzoic acid

4-(2-thiophen-2-ylethylamino)benzoic acid (PubChem CID 13079685) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-(2-thiophen-2-ylethylamino)benzoic acid.

Molecular Properties

Compound Name4-(2-thiophen-2-ylethylamino)benzoic acid
PubChem CID13079685
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name4-(2-thiophen-2-ylethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCc2cccs2)cc1
InChIInChI=1S/C13H13NO2S/c15-13(16)10-3-5-11(6-4-10)14-8-7-12-2-1-9-17-12/h1-6,9,14H,7-8H2,(H,15,16)
InChIKeyYRQCINPHLQENIA-UHFFFAOYSA-N
XLogP3.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2-thiophen-2-ylethylamino)benzoic 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 4-(2-thiophen-2-ylethylamino)benzoic acid?
The IUPAC name of 4-(2-thiophen-2-ylethylamino)benzoic acid (CID 13079685) is 4-(2-thiophen-2-ylethylamino)benzoic acid.
What is the SMILES notation for 4-(2-thiophen-2-ylethylamino)benzoic acid?
The canonical SMILES for 4-(2-thiophen-2-ylethylamino)benzoic acid is O=C(O)c1ccc(NCCc2cccs2)cc1.
What is the InChIKey of 4-(2-thiophen-2-ylethylamino)benzoic acid?
The InChIKey is YRQCINPHLQENIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c15-13(16)10-3-5-11(6-4-10)14-8-7-12-2-1-9-17-12/h1-6,9,14H,7-8H2,(H,15,16).
What are the key properties of 4-(2-thiophen-2-ylethylamino)benzoic acid?
4-(2-thiophen-2-ylethylamino)benzoic acid has a molecular weight of 247.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thiophen-2-ylethylamino)benzoic acid is sourced from PubChem (CID 13079685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).