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

C13H9Br2NO3S — CID 115295672

IUPAC2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(Br)c(C(=O)O)c2)sc1Br
InChIInChI=1S/C13H9Br2NO3S/c1-6-4-10(20-11(6)15)12(17)16-7-2-3-9(14)8(5-7)13(18)19/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyLOSWRXZJIIGCAF-UHFFFAOYSA-N
MW419.09 g/mol
LogP4.53
Rot. Bonds3

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

2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid (PubChem CID 115295672) has the molecular formula C13H9Br2NO3S and a molecular weight of 419.09 g/mol. Its IUPAC name is 2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
PubChem CID115295672
Molecular FormulaC13H9Br2NO3S
Molecular Weight419.09 g/mol
Exact Mass416.87
IUPAC Name2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(Br)c(C(=O)O)c2)sc1Br
InChIInChI=1S/C13H9Br2NO3S/c1-6-4-10(20-11(6)15)12(17)16-7-2-3-9(14)8(5-7)13(18)19/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyLOSWRXZJIIGCAF-UHFFFAOYSA-N
XLogP4.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.09
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid
CID 79976429
N-(4-amino-3-bromophenyl)-5-bromo-4-methylthiophene-2-carboxamide
CID 82862298
5-bromo-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981101
5-bromo-N-(3,4-difluorophenyl)-4-methylthiophene-2-carboxamide
CID 79934147
5-amino-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981158
5-bromo-4-methyl-N-[4-(methylcarbamoylamino)phenyl]thiophene-2-carboxamide
CID 79959546
2-bromo-5-[(3-methylthiophene-2-carbonyl)amino]benzoic acid
CID 113281020
5-bromo-N-(3-hydroxyphenyl)-4-methylthiophene-2-carboxamide
CID 79989528
4,5-dibromo-N-(3,4-dimethylphenyl)thiophene-2-carboxamide
CID 54557430
N-(5-acetamido-2-methylphenyl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79916167
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid
CID 79981518
5-bromo-4-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiophene-2-carboxamide
CID 79964276

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid (CID 115295672) is 2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(Br)c(C(=O)O)c2)sc1Br.
What is the InChIKey of 2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is LOSWRXZJIIGCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2NO3S/c1-6-4-10(20-11(6)15)12(17)16-7-2-3-9(14)8(5-7)13(18)19/h2-5H,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid?
2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 419.09 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 115295672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).