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

C12H8BrNO3S — CID 24700700

IUPAC3-[(3-bromobenzoyl)amino]thiophene-2-carboxylic acid
SMILESO=C(Nc1ccsc1C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C12H8BrNO3S/c13-8-3-1-2-7(6-8)11(15)14-9-4-5-18-10(9)12(16)17/h1-6H,(H,14,15)(H,16,17)
InChIKeyXELSTWNJDXDSGI-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.46
Rot. Bonds3

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

3-[(3-bromobenzoyl)amino]thiophene-2-carboxylic acid (PubChem CID 24700700) has the molecular formula C12H8BrNO3S and a molecular weight of 326.17 g/mol. Its IUPAC name is 3-[(3-bromobenzoyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromobenzoyl)amino]thiophene-2-carboxylic acid
PubChem CID24700700
Molecular FormulaC12H8BrNO3S
Molecular Weight326.17 g/mol
Exact Mass324.94
IUPAC Name3-[(3-bromobenzoyl)amino]thiophene-2-carboxylic acid
SMILESO=C(Nc1ccsc1C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C12H8BrNO3S/c13-8-3-1-2-7(6-8)11(15)14-9-4-5-18-10(9)12(16)17/h1-6H,(H,14,15)(H,16,17)
InChIKeyXELSTWNJDXDSGI-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

3-[(3-hydroxybenzoyl)amino]thiophene-2-carboxylic acid
CID 16773315
3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid
CID 107948948
3-[(5-bromo-2-methylbenzoyl)amino]thiophene-2-carboxylic acid
CID 65306036
3-(pyridine-3-carbonylamino)thiophene-2-carboxylic acid
CID 16773059
3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid
CID 60748935
3-[(3,4-diethoxybenzoyl)amino]thiophene-2-carboxylic acid
CID 16776584
2-[2-[(3-bromobenzoyl)amino]phenyl]acetic acid
CID 62537049
3-bromo-N-(2,4,5-trifluorophenyl)benzamide
CID 62816801
3-bromo-N-(3-hydroxy-2-methylphenyl)benzamide
CID 64793442
2-[(3-bromobenzoyl)amino]-N-phenylbenzamide
CID 54790950
N-benzoyl-3-bromobenzamide
CID 118577200
3-[(5-bromofuran-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 16787412

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromobenzoyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-bromobenzoyl)amino]thiophene-2-carboxylic acid (CID 24700700) is 3-[(3-bromobenzoyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-bromobenzoyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-bromobenzoyl)amino]thiophene-2-carboxylic acid is O=C(Nc1ccsc1C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromobenzoyl)amino]thiophene-2-carboxylic acid?
The InChIKey is XELSTWNJDXDSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO3S/c13-8-3-1-2-7(6-8)11(15)14-9-4-5-18-10(9)12(16)17/h1-6H,(H,14,15)(H,16,17).
What are the key properties of 3-[(3-bromobenzoyl)amino]thiophene-2-carboxylic acid?
3-[(3-bromobenzoyl)amino]thiophene-2-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 3-[(3-bromobenzoyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 24700700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).