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

C13H10BrNO3S — CID 107812320

IUPAC4-bromo-3-[(2-thiophen-3-ylacetyl)amino]benzoic acid
SMILESO=C(Cc1ccsc1)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H10BrNO3S/c14-10-2-1-9(13(17)18)6-11(10)15-12(16)5-8-3-4-19-7-8/h1-4,6-7H,5H2,(H,15,16)(H,17,18)
InChIKeyHDSIAIGMFIQKIY-UHFFFAOYSA-N
MW340.20 g/mol
LogP3.39
Rot. Bonds4

About 4-bromo-3-[(2-thiophen-3-ylacetyl)amino]benzoic acid

4-bromo-3-[(2-thiophen-3-ylacetyl)amino]benzoic acid (PubChem CID 107812320) has the molecular formula C13H10BrNO3S and a molecular weight of 340.20 g/mol. Its IUPAC name is 4-bromo-3-[(2-thiophen-3-ylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(2-thiophen-3-ylacetyl)amino]benzoic acid
PubChem CID107812320
Molecular FormulaC13H10BrNO3S
Molecular Weight340.20 g/mol
Exact Mass338.96
IUPAC Name4-bromo-3-[(2-thiophen-3-ylacetyl)amino]benzoic acid
SMILESO=C(Cc1ccsc1)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H10BrNO3S/c14-10-2-1-9(13(17)18)6-11(10)15-12(16)5-8-3-4-19-7-8/h1-4,6-7H,5H2,(H,15,16)(H,17,18)
InChIKeyHDSIAIGMFIQKIY-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

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Related Compounds

3-amino-4-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 63117130
3-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 28778986
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
N-(4-bromo-3-methylphenyl)-2-thiophen-3-ylacetamide
CID 2486757
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 107814140
3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 55176730
3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid
CID 61473152
3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid
CID 107813574
3-[(2-thiophen-3-ylacetyl)amino]pyridine-2-carboxylic acid
CID 104739616
4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 114003942
N-(2-ethylphenyl)-2-thiophen-3-ylacetamide
CID 7750935

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-thiophen-3-ylacetyl)amino]benzoic acid?
The IUPAC name of 4-bromo-3-[(2-thiophen-3-ylacetyl)amino]benzoic acid (CID 107812320) is 4-bromo-3-[(2-thiophen-3-ylacetyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(2-thiophen-3-ylacetyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(2-thiophen-3-ylacetyl)amino]benzoic acid is O=C(Cc1ccsc1)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[(2-thiophen-3-ylacetyl)amino]benzoic acid?
The InChIKey is HDSIAIGMFIQKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3S/c14-10-2-1-9(13(17)18)6-11(10)15-12(16)5-8-3-4-19-7-8/h1-4,6-7H,5H2,(H,15,16)(H,17,18).
What are the key properties of 4-bromo-3-[(2-thiophen-3-ylacetyl)amino]benzoic acid?
4-bromo-3-[(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 4-bromo-3-[(2-thiophen-3-ylacetyl)amino]benzoic acid is sourced from PubChem (CID 107812320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).