2-[(4,5-dibromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid

C12H6Br2FNO3S — CID 43442741

IUPAC2-[(4,5-dibromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid
SMILESO=C(Nc1cccc(F)c1C(=O)O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H6Br2FNO3S/c13-5-4-8(20-10(5)14)11(17)16-7-3-1-2-6(15)9(7)12(18)19/h1-4H,(H,16,17)(H,18,19)
InChIKeyITGBJRAPNMNPQG-UHFFFAOYSA-N
MW423.06 g/mol
LogP4.36
Rot. Bonds3

About 2-[(4,5-dibromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid

2-[(4,5-dibromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid (PubChem CID 43442741) has the molecular formula C12H6Br2FNO3S and a molecular weight of 423.06 g/mol. Its IUPAC name is 2-[(4,5-dibromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dibromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid
PubChem CID43442741
Molecular FormulaC12H6Br2FNO3S
Molecular Weight423.06 g/mol
Exact Mass420.84
IUPAC Name2-[(4,5-dibromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid
SMILESO=C(Nc1cccc(F)c1C(=O)O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H6Br2FNO3S/c13-5-4-8(20-10(5)14)11(17)16-7-3-1-2-6(15)9(7)12(18)19/h1-4H,(H,16,17)(H,18,19)
InChIKeyITGBJRAPNMNPQG-UHFFFAOYSA-N
XLogP4.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.06
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid
CID 55240484
4,5-dibromo-N-(2-fluoro-5-methylphenyl)thiophene-2-carboxamide
CID 42971041
2-[(3-bromo-4-chlorobenzoyl)amino]-6-fluorobenzoic acid
CID 107997743
2-benzamido-6-fluorobenzoic acid
CID 13389963
4,5-dibromo-N-(2-tert-butylphenyl)thiophene-2-carboxamide
CID 78906422
2-[(3,5-dihydroxybenzoyl)amino]-6-fluorobenzoic acid
CID 107702397
2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid
CID 63405667
2-fluoro-6-[(4-fluorobenzoyl)amino]benzoic acid
CID 13390039
3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid
CID 43239573
4,5-dibromo-N-isoquinolin-5-ylthiophene-2-carboxamide
CID 29371541
4,5-dibromo-N-(3,5-difluorophenyl)thiophene-2-carboxamide
CID 41248376
4,5-dibromo-N-(6-bromo-2-pyridinyl)thiophene-2-carboxamide
CID 78971768

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid?
The IUPAC name of 2-[(4,5-dibromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid (CID 43442741) is 2-[(4,5-dibromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(4,5-dibromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(4,5-dibromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid is O=C(Nc1cccc(F)c1C(=O)O)c1cc(Br)c(Br)s1.
What is the InChIKey of 2-[(4,5-dibromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid?
The InChIKey is ITGBJRAPNMNPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2FNO3S/c13-5-4-8(20-10(5)14)11(17)16-7-3-1-2-6(15)9(7)12(18)19/h1-4H,(H,16,17)(H,18,19).
What are the key properties of 2-[(4,5-dibromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid?
2-[(4,5-dibromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid has a molecular weight of 423.06 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid is sourced from PubChem (CID 43442741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).