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

C12H7Br2NO3S — CID 104952989

IUPAC2-[(2,5-dibromothiophene-3-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C12H7Br2NO3S/c13-9-5-7(10(14)19-9)11(16)15-8-4-2-1-3-6(8)12(17)18/h1-5H,(H,15,16)(H,17,18)
InChIKeyXUNDGDFZNIBHFP-UHFFFAOYSA-N
MW405.07 g/mol
LogP4.22
Rot. Bonds3

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

2-[(2,5-dibromothiophene-3-carbonyl)amino]benzoic acid (PubChem CID 104952989) has the molecular formula C12H7Br2NO3S and a molecular weight of 405.07 g/mol. Its IUPAC name is 2-[(2,5-dibromothiophene-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2,5-dibromothiophene-3-carbonyl)amino]benzoic acid
PubChem CID104952989
Molecular FormulaC12H7Br2NO3S
Molecular Weight405.07 g/mol
Exact Mass402.85
IUPAC Name2-[(2,5-dibromothiophene-3-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C12H7Br2NO3S/c13-9-5-7(10(14)19-9)11(16)15-8-4-2-1-3-6(8)12(17)18/h1-5H,(H,15,16)(H,17,18)
InChIKeyXUNDGDFZNIBHFP-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

N-(2-acetylphenyl)-2,5-dibromothiophene-3-carboxamide
CID 113237224
2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide
CID 114021805
2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-fluorobenzoic acid
CID 107949385
2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide
CID 107962087
2-[(2-amino-4-bromobenzoyl)amino]benzoic acid
CID 79721511
2,5-dibromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)thiophene-3-carboxamide
CID 114021290
2-[(2-bromo-5-fluorobenzoyl)amino]benzoic acid
CID 16773060
2,5-dibromo-N-(4-chloro-2-iodophenyl)thiophene-3-carboxamide
CID 107961994
2,5-dibromo-N-(2,4-dichlorophenyl)thiophene-3-carboxamide
CID 113237204
2,5-dibromo-N-(2-hydroxy-4-methylphenyl)thiophene-3-carboxamide
CID 103674569
4-[(2,5-dibromothiophene-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 107949461
2-[[2-(methylamino)benzoyl]amino]benzoic acid
CID 12819847

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dibromothiophene-3-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(2,5-dibromothiophene-3-carbonyl)amino]benzoic acid (CID 104952989) is 2-[(2,5-dibromothiophene-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(2,5-dibromothiophene-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(2,5-dibromothiophene-3-carbonyl)amino]benzoic acid is O=C(O)c1ccccc1NC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 2-[(2,5-dibromothiophene-3-carbonyl)amino]benzoic acid?
The InChIKey is XUNDGDFZNIBHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2NO3S/c13-9-5-7(10(14)19-9)11(16)15-8-4-2-1-3-6(8)12(17)18/h1-5H,(H,15,16)(H,17,18).
What are the key properties of 2-[(2,5-dibromothiophene-3-carbonyl)amino]benzoic acid?
2-[(2,5-dibromothiophene-3-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-[(2,5-dibromothiophene-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 104952989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).