3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid

C12H10BrNO2S — CID 102822963

IUPAC3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)cc(NCc2ccsc2)c1
InChIInChI=1S/C12H10BrNO2S/c13-10-3-9(12(15)16)4-11(5-10)14-6-8-1-2-17-7-8/h1-5,7,14H,6H2,(H,15,16)
InChIKeyRIWWTIHZWIOAFR-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.82
Rot. Bonds4

About 3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid

3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid (PubChem CID 102822963) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is 3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid
PubChem CID102822963
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Name3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)cc(NCc2ccsc2)c1
InChIInChI=1S/C12H10BrNO2S/c13-10-3-9(12(15)16)4-11(5-10)14-6-8-1-2-17-7-8/h1-5,7,14H,6H2,(H,15,16)
InChIKeyRIWWTIHZWIOAFR-UHFFFAOYSA-N
XLogP3.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-bromo-5-(thiophen-3-ylmethylamino)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 3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid?
The IUPAC name of 3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid (CID 102822963) is 3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid?
The canonical SMILES for 3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid is O=C(O)c1cc(Br)cc(NCc2ccsc2)c1.
What is the InChIKey of 3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid?
The InChIKey is RIWWTIHZWIOAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c13-10-3-9(12(15)16)4-11(5-10)14-6-8-1-2-17-7-8/h1-5,7,14H,6H2,(H,15,16).
What are the key properties of 3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid?
3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid has a molecular weight of 312.19 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 102822963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).