4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid

C13H9BrFNO3S — CID 79981534

IUPAC4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2F)sc1Br
InChIInChI=1S/C13H9BrFNO3S/c1-6-4-10(20-11(6)14)12(17)16-9-3-2-7(13(18)19)5-8(9)15/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyCVAFNZNCZIPWGF-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.91
Rot. Bonds3

About 4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid

4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid (PubChem CID 79981534) has the molecular formula C13H9BrFNO3S and a molecular weight of 358.19 g/mol. Its IUPAC name is 4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid
PubChem CID79981534
Molecular FormulaC13H9BrFNO3S
Molecular Weight358.19 g/mol
Exact Mass356.95
IUPAC Name4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2F)sc1Br
InChIInChI=1S/C13H9BrFNO3S/c1-6-4-10(20-11(6)14)12(17)16-9-3-2-7(13(18)19)5-8(9)15/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyCVAFNZNCZIPWGF-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

3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981305
4-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid
CID 63190005
5-bromo-N-(2,5-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide
CID 103586267
5-bromo-N-(2-fluoro-4-sulfamoylphenyl)-4-methylthiophene-2-carboxamide
CID 79999807
5-bromo-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981101
3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid
CID 43239573
5-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)-4-methylthiophene-2-carboxamide
CID 107592608
5-bromo-N-(2-cyano-4-fluorophenyl)-4-methylthiophene-2-carboxamide
CID 79953525
N-[2-amino-4-(trifluoromethyl)phenyl]-5-bromo-4-methylthiophene-2-carboxamide
CID 79975104
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid
CID 79981518
5-amino-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981158
4-[(3,5-dimethylbenzoyl)amino]-3-fluorobenzoic acid
CID 63189775

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid (CID 79981534) is 4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2F)sc1Br.
What is the InChIKey of 4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid?
The InChIKey is CVAFNZNCZIPWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO3S/c1-6-4-10(20-11(6)14)12(17)16-9-3-2-7(13(18)19)5-8(9)15/h2-5H,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid?
4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic 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 4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 79981534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).