2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-fluorobenzoic acid

C12H6Br2FNO3S — CID 107949385

IUPAC2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-fluorobenzoic acid
SMILESO=C(Nc1c(F)cccc1C(=O)O)c1cc(Br)sc1Br
InChIInChI=1S/C12H6Br2FNO3S/c13-8-4-6(10(14)20-8)11(17)16-9-5(12(18)19)2-1-3-7(9)15/h1-4H,(H,16,17)(H,18,19)
InChIKeyFCSPJWBPVXNMTL-UHFFFAOYSA-N
MW423.06 g/mol
LogP4.36
Rot. Bonds3

About 2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-fluorobenzoic acid

2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-fluorobenzoic acid (PubChem CID 107949385) has the molecular formula C12H6Br2FNO3S and a molecular weight of 423.06 g/mol. Its IUPAC name is 2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-fluorobenzoic acid
PubChem CID107949385
Molecular FormulaC12H6Br2FNO3S
Molecular Weight423.06 g/mol
Exact Mass420.84
IUPAC Name2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-fluorobenzoic acid
SMILESO=C(Nc1c(F)cccc1C(=O)O)c1cc(Br)sc1Br
InChIInChI=1S/C12H6Br2FNO3S/c13-8-4-6(10(14)20-8)11(17)16-9-5(12(18)19)2-1-3-7(9)15/h1-4H,(H,16,17)(H,18,19)
InChIKeyFCSPJWBPVXNMTL-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-[(2,5-dibromothiophene-3-carbonyl)amino]benzoic acid
CID 104952989
2-[(2,3-dichlorobenzoyl)amino]-3-fluorobenzoic acid
CID 81497353
2-[(4-bromo-3-fluorobenzoyl)amino]-3-fluorobenzoic acid
CID 81497359
2-[(2,6-dihydroxybenzoyl)amino]-3-fluorobenzoic acid
CID 107688173
3-fluoro-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
CID 81498674
2-[(2-bromo-3-fluorobenzoyl)amino]-3-chlorobenzoic acid
CID 107046859
2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid
CID 81497765
2-[(4-bromo-2,6-difluorophenyl)carbamoyl]benzoic acid
CID 65470052
2,5-dibromo-N-(2,6-dibromo-4-methylphenyl)thiophene-3-carboxamide
CID 114021285
N-(2-acetylphenyl)-2,5-dibromothiophene-3-carboxamide
CID 113237224
3-fluoro-2-(hydroxyamino)benzoic acid
CID 82863522
2-(chloroamino)-3-fluorobenzoic acid
CID 139823776

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-fluorobenzoic acid (CID 107949385) is 2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-fluorobenzoic acid is O=C(Nc1c(F)cccc1C(=O)O)c1cc(Br)sc1Br.
What is the InChIKey of 2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-fluorobenzoic acid?
The InChIKey is FCSPJWBPVXNMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2FNO3S/c13-8-4-6(10(14)20-8)11(17)16-9-5(12(18)19)2-1-3-7(9)15/h1-4H,(H,16,17)(H,18,19).
What are the key properties of 2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-fluorobenzoic acid?
2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-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-[(2,5-dibromothiophene-3-carbonyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 107949385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).