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

C12H7BrFNO3S — CID 107948948

IUPAC3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid
SMILESO=C(Nc1ccsc1C(=O)O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H7BrFNO3S/c13-7-5-6(1-2-8(7)14)11(16)15-9-3-4-19-10(9)12(17)18/h1-5H,(H,15,16)(H,17,18)
InChIKeyUXNNWKNCLOCOKA-UHFFFAOYSA-N
MW344.16 g/mol
LogP3.60
Rot. Bonds3

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

3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid (PubChem CID 107948948) has the molecular formula C12H7BrFNO3S and a molecular weight of 344.16 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid
PubChem CID107948948
Molecular FormulaC12H7BrFNO3S
Molecular Weight344.16 g/mol
Exact Mass342.93
IUPAC Name3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid
SMILESO=C(Nc1ccsc1C(=O)O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H7BrFNO3S/c13-7-5-6(1-2-8(7)14)11(16)15-9-3-4-19-10(9)12(17)18/h1-5H,(H,15,16)(H,17,18)
InChIKeyUXNNWKNCLOCOKA-UHFFFAOYSA-N
XLogP3.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate
CID 103714210
3-[(3-bromobenzoyl)amino]thiophene-2-carboxylic acid
CID 24700700
3-bromo-4-fluoro-N-(2,4,5-trifluorophenyl)benzamide
CID 103707329
3-[(2-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid
CID 16771343
4-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbenzoic acid
CID 103822569
3-[(2-bromo-4-chlorobenzoyl)amino]thiophene-2-carboxylic acid
CID 114024343
3-bromo-N-(2,4-dibromophenyl)-4-fluorobenzamide
CID 107951894
3-[(3-hydroxybenzoyl)amino]thiophene-2-carboxylic acid
CID 16773315
3-bromo-N-(2,3-difluorophenyl)-4-fluorobenzamide
CID 103707138
3-[(4-methylsulfanylbenzoyl)amino]thiophene-2-carboxylic acid
CID 43358110
3-[(2-fluoro-5-methylbenzoyl)amino]thiophene-2-carboxylic acid
CID 55083070
3-[(2,4-difluorobenzoyl)amino]thiophene-2-carboxylic acid
CID 16776930

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid (CID 107948948) is 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid is O=C(Nc1ccsc1C(=O)O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid?
The InChIKey is UXNNWKNCLOCOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrFNO3S/c13-7-5-6(1-2-8(7)14)11(16)15-9-3-4-19-10(9)12(17)18/h1-5H,(H,15,16)(H,17,18).
What are the key properties of 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid?
3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid has a molecular weight of 344.16 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 107948948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).