(2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate

C13H9BrO4S — CID 7365706

IUPAC(2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(Br)ccc1O)c1cccs1
InChIInChI=1S/C13H9BrO4S/c14-8-3-4-10(15)9(6-8)13(17)18-7-11(16)12-2-1-5-19-12/h1-6,15H,7H2
InChIKeyKZQIDYAWOXBXNG-UHFFFAOYSA-N
MW341.18 g/mol
LogP3.26
Rot. Bonds4

About (2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate

(2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate (PubChem CID 7365706) has the molecular formula C13H9BrO4S and a molecular weight of 341.18 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate
PubChem CID7365706
Molecular FormulaC13H9BrO4S
Molecular Weight341.18 g/mol
Exact Mass339.94
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(Br)ccc1O)c1cccs1
InChIInChI=1S/C13H9BrO4S/c14-8-3-4-10(15)9(6-8)13(17)18-7-11(16)12-2-1-5-19-12/h1-6,15H,7H2
InChIKeyKZQIDYAWOXBXNG-UHFFFAOYSA-N
XLogP3.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 5-bromo-2-hydroxybenzoate
CID 25102395
(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-5-methoxybenzoate
CID 7442140
(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate
CID 7568498
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-bromo-2-hydroxybenzoate
CID 8022071
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 7365612
(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate
CID 7840644
[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365642
[2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7786276
[2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 1421555
(2-oxo-2-thiophen-2-ylethyl) 1-benzofuran-2-carboxylate
CID 7194073
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 7786303
(3-bromophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786444

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate (CID 7365706) is (2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate is O=C(COC(=O)c1cc(Br)ccc1O)c1cccs1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate?
The InChIKey is KZQIDYAWOXBXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrO4S/c14-8-3-4-10(15)9(6-8)13(17)18-7-11(16)12-2-1-5-19-12/h1-6,15H,7H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate?
(2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate has a molecular weight of 341.18 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 7365706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).