2-[(3-bromo-4-chlorobenzoyl)amino]-2-thiophen-2-ylacetic acid

C13H9BrClNO3S — CID 107998044

IUPAC2-[(3-bromo-4-chlorobenzoyl)amino]-2-thiophen-2-ylacetic acid
SMILESO=C(NC(C(=O)O)c1cccs1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H9BrClNO3S/c14-8-6-7(3-4-9(8)15)12(17)16-11(13(18)19)10-2-1-5-20-10/h1-6,11H,(H,16,17)(H,18,19)
InChIKeyMARYJQFCSAVARN-UHFFFAOYSA-N
MW374.64 g/mol
LogP3.72
Rot. Bonds4

About 2-[(3-bromo-4-chlorobenzoyl)amino]-2-thiophen-2-ylacetic acid

2-[(3-bromo-4-chlorobenzoyl)amino]-2-thiophen-2-ylacetic acid (PubChem CID 107998044) has the molecular formula C13H9BrClNO3S and a molecular weight of 374.64 g/mol. Its IUPAC name is 2-[(3-bromo-4-chlorobenzoyl)amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-chlorobenzoyl)amino]-2-thiophen-2-ylacetic acid
PubChem CID107998044
Molecular FormulaC13H9BrClNO3S
Molecular Weight374.64 g/mol
Exact Mass372.92
IUPAC Name2-[(3-bromo-4-chlorobenzoyl)amino]-2-thiophen-2-ylacetic acid
SMILESO=C(NC(C(=O)O)c1cccs1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H9BrClNO3S/c14-8-6-7(3-4-9(8)15)12(17)16-11(13(18)19)10-2-1-5-20-10/h1-6,11H,(H,16,17)(H,18,19)
InChIKeyMARYJQFCSAVARN-UHFFFAOYSA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.64
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-4-fluorobenzoyl)amino]-2-thiophen-2-ylacetic acid
CID 107949412
2-[(3,5-dibromobenzoyl)amino]-2-thiophen-2-ylacetic acid
CID 107971632
3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 81295751
2-[(3-methylbenzoyl)amino]-2-thiophen-2-ylacetic acid
CID 79018523
3-bromo-4-chloro-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]benzamide
CID 103841422
2-[(3-fluoro-4-methoxybenzoyl)amino]-2-thiophen-2-ylacetic acid
CID 115283909
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid
CID 107997954
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107998015
(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 114025710
2-(1H-indazole-5-carbonylamino)-2-thiophen-2-ylacetic acid
CID 115283782
3-bromo-4-chloro-N-[(1R)-1-phenylethyl]benzamide
CID 59803164
2-[(3-chloro-2-methylbenzoyl)amino]-2-thiophen-2-ylacetic acid
CID 107096030

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-chlorobenzoyl)amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(3-bromo-4-chlorobenzoyl)amino]-2-thiophen-2-ylacetic acid (CID 107998044) is 2-[(3-bromo-4-chlorobenzoyl)amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(3-bromo-4-chlorobenzoyl)amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(3-bromo-4-chlorobenzoyl)amino]-2-thiophen-2-ylacetic acid is O=C(NC(C(=O)O)c1cccs1)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-chlorobenzoyl)amino]-2-thiophen-2-ylacetic acid?
The InChIKey is MARYJQFCSAVARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO3S/c14-8-6-7(3-4-9(8)15)12(17)16-11(13(18)19)10-2-1-5-20-10/h1-6,11H,(H,16,17)(H,18,19).
What are the key properties of 2-[(3-bromo-4-chlorobenzoyl)amino]-2-thiophen-2-ylacetic acid?
2-[(3-bromo-4-chlorobenzoyl)amino]-2-thiophen-2-ylacetic acid has a molecular weight of 374.64 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-chlorobenzoyl)amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 107998044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).