2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid

C12H7Br2NO3S — CID 113281061

IUPAC2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2sccc2Br)ccc1Br
InChIInChI=1S/C12H7Br2NO3S/c13-8-2-1-6(5-7(8)12(17)18)15-11(16)10-9(14)3-4-19-10/h1-5H,(H,15,16)(H,17,18)
InChIKeyXSWBKGJZUSXCGA-UHFFFAOYSA-N
MW405.07 g/mol
LogP4.22
Rot. Bonds3

About 2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid

2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid (PubChem CID 113281061) has the molecular formula C12H7Br2NO3S and a molecular weight of 405.07 g/mol. Its IUPAC name is 2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid
PubChem CID113281061
Molecular FormulaC12H7Br2NO3S
Molecular Weight405.07 g/mol
Exact Mass402.85
IUPAC Name2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2sccc2Br)ccc1Br
InChIInChI=1S/C12H7Br2NO3S/c13-8-2-1-6(5-7(8)12(17)18)15-11(16)10-9(14)3-4-19-10/h1-5H,(H,15,16)(H,17,18)
InChIKeyXSWBKGJZUSXCGA-UHFFFAOYSA-N
XLogP4.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.07
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-bromothiophene-2-carbonyl)amino]-2-hydroxybenzoic acid
CID 63802750
2-bromo-5-[(3-methylthiophene-2-carbonyl)amino]benzoic acid
CID 113281020
3-bromo-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 60778293
3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 47220492
2-bromo-5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 115295780
3-bromo-N-(4-carbamoylphenyl)thiophene-2-carboxamide
CID 47231538
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
3-bromo-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
CID 61062659
2-bromo-5-[(4-methyl-1,3-oxazole-5-carbonyl)amino]benzoic acid
CID 113281025
N-(3-amino-4-methoxyphenyl)-3-bromothiophene-2-carboxamide
CID 63797635
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 115295672

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid (CID 113281061) is 2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid is O=C(O)c1cc(NC(=O)c2sccc2Br)ccc1Br.
What is the InChIKey of 2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is XSWBKGJZUSXCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2NO3S/c13-8-2-1-6(5-7(8)12(17)18)15-11(16)10-9(14)3-4-19-10/h1-5H,(H,15,16)(H,17,18).
What are the key properties of 2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid?
2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 405.07 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 113281061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).