3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid

C13H10BrNO3S — CID 55176730

IUPAC3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid
SMILESO=C(Cc1ccsc1)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H10BrNO3S/c14-10-3-1-2-9(13(17)18)12(10)15-11(16)6-8-4-5-19-7-8/h1-5,7H,6H2,(H,15,16)(H,17,18)
InChIKeyXQPUWQPLLHIMBM-UHFFFAOYSA-N
MW340.20 g/mol
LogP3.39
Rot. Bonds4

About 3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid

3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid (PubChem CID 55176730) has the molecular formula C13H10BrNO3S and a molecular weight of 340.20 g/mol. Its IUPAC name is 3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid
PubChem CID55176730
Molecular FormulaC13H10BrNO3S
Molecular Weight340.20 g/mol
Exact Mass338.96
IUPAC Name3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid
SMILESO=C(Cc1ccsc1)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H10BrNO3S/c14-10-3-1-2-9(13(17)18)12(10)15-11(16)6-8-4-5-19-7-8/h1-5,7H,6H2,(H,15,16)(H,17,18)
InChIKeyXQPUWQPLLHIMBM-UHFFFAOYSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-bromo-2-[(2-thiophen-3-ylacetyl)amino]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

Related Compounds

3-bromo-2-[(2-phenylacetyl)amino]benzoic acid
CID 63112938
3-bromo-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 63112944
3-bromo-2-[[2-(3-hydroxyphenyl)acetyl]amino]benzoic acid
CID 63112768
3-bromo-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid
CID 63113712
3-bromo-2-[[2-(3-chlorophenyl)acetyl]amino]benzoic acid
CID 63112855
2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid
CID 107596792
3-bromo-2-[(2-pyridin-2-ylacetyl)amino]benzoic acid
CID 63112491
4-bromo-3-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 107812320
3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 63113163
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid
CID 63113236
3-bromo-2-(hexanoylamino)benzoic acid
CID 63112965
N-(2-ethyl-6-methylphenyl)-2-thiophen-3-ylacetamide
CID 2603904

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid?
The IUPAC name of 3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid (CID 55176730) is 3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid is O=C(Cc1ccsc1)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid?
The InChIKey is XQPUWQPLLHIMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3S/c14-10-3-1-2-9(13(17)18)12(10)15-11(16)6-8-4-5-19-7-8/h1-5,7H,6H2,(H,15,16)(H,17,18).
What are the key properties of 3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid?
3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid has a molecular weight of 340.20 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid is sourced from PubChem (CID 55176730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).