3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid

C13H9BrFNO3S — CID 114914905

IUPAC3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H9BrFNO3S/c1-6-5-20-11(13(18)19)10(6)16-12(17)8-3-2-7(15)4-9(8)14/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyUAAOPYNCOBRSAD-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.91
Rot. Bonds3

About 3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid

3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid (PubChem CID 114914905) has the molecular formula C13H9BrFNO3S and a molecular weight of 358.19 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid
PubChem CID114914905
Molecular FormulaC13H9BrFNO3S
Molecular Weight358.19 g/mol
Exact Mass356.95
IUPAC Name3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H9BrFNO3S/c1-6-5-20-11(13(18)19)10(6)16-12(17)8-3-2-7(15)4-9(8)14/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyUAAOPYNCOBRSAD-UHFFFAOYSA-N
XLogP3.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbenzoic acid
CID 16771478
3-[(4-chloro-2-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914774
5-[(2-bromo-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 16772531
2-bromo-N-(4-bromo-2,6-dimethylphenyl)-4-fluorobenzamide
CID 28520538
3-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylthiophene-2-carboxylic acid
CID 114915192
3-[(2-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid
CID 16771343
3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914888
3-[(3-fluoro-5-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914898
3-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914998
methyl 3-[(2-bromo-4-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915762
2-bromo-4-fluoro-N-(4-fluoro-2-methylphenyl)benzamide
CID 9192994
3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914930

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid (CID 114914905) is 3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1NC(=O)c1ccc(F)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid?
The InChIKey is UAAOPYNCOBRSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO3S/c1-6-5-20-11(13(18)19)10(6)16-12(17)8-3-2-7(15)4-9(8)14/h2-5H,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid?
3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid has a molecular weight of 358.19 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 114914905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).