2-[(4-bromobenzoyl)amino]thiophene-3-carboxylic acid

C12H8BrNO3S — CID 16777500

IUPAC2-[(4-bromobenzoyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1sccc1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C12H8BrNO3S/c13-8-3-1-7(2-4-8)10(15)14-11-9(12(16)17)5-6-18-11/h1-6H,(H,14,15)(H,16,17)
InChIKeyNEPQUINUAIDARA-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.46
Rot. Bonds3

About 2-[(4-bromobenzoyl)amino]thiophene-3-carboxylic acid

2-[(4-bromobenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 16777500) has the molecular formula C12H8BrNO3S and a molecular weight of 326.17 g/mol. Its IUPAC name is 2-[(4-bromobenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromobenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID16777500
Molecular FormulaC12H8BrNO3S
Molecular Weight326.17 g/mol
Exact Mass324.94
IUPAC Name2-[(4-bromobenzoyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1sccc1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C12H8BrNO3S/c13-8-3-1-7(2-4-8)10(15)14-11-9(12(16)17)5-6-18-11/h1-6H,(H,14,15)(H,16,17)
InChIKeyNEPQUINUAIDARA-UHFFFAOYSA-N
XLogP3.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzamidothiophene-3-carboxylic acid
CID 16639461
2-[(5-bromo-2-chlorobenzoyl)amino]thiophene-3-carboxylic acid
CID 43171469
2-[[4-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid
CID 43357483
2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
CID 102921362
2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 69408719
2-[(4-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 107674668
2-[(3-carbamoylbenzoyl)amino]thiophene-3-carboxylic acid
CID 60858679
2-[(3-acetamidobenzoyl)amino]thiophene-3-carboxylic acid
CID 43171537
2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113553
2-[(6-oxo-1H-pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 114040056
2-[[3-(difluoromethoxy)benzoyl]amino]thiophene-3-carboxylic acid
CID 28973919
2-[(2-methylpyrazole-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 43664804

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromobenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(4-bromobenzoyl)amino]thiophene-3-carboxylic acid (CID 16777500) is 2-[(4-bromobenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4-bromobenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4-bromobenzoyl)amino]thiophene-3-carboxylic acid is O=C(Nc1sccc1C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromobenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is NEPQUINUAIDARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO3S/c13-8-3-1-7(2-4-8)10(15)14-11-9(12(16)17)5-6-18-11/h1-6H,(H,14,15)(H,16,17).
What are the key properties of 2-[(4-bromobenzoyl)amino]thiophene-3-carboxylic acid?
2-[(4-bromobenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 326.17 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromobenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 16777500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).