[2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate

C13H9BrO3S — CID 2099896

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate
SMILESO=C(OCC(=O)c1ccc(Br)s1)c1ccccc1
InChIInChI=1S/C13H9BrO3S/c14-12-7-6-11(18-12)10(15)8-17-13(16)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyIRKBGXHXHIILIO-UHFFFAOYSA-N
MW325.18 g/mol
LogP3.55
Rot. Bonds4

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate (PubChem CID 2099896) has the molecular formula C13H9BrO3S and a molecular weight of 325.18 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate
PubChem CID2099896
Molecular FormulaC13H9BrO3S
Molecular Weight325.18 g/mol
Exact Mass323.95
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate
SMILESO=C(OCC(=O)c1ccc(Br)s1)c1ccccc1
InChIInChI=1S/C13H9BrO3S/c14-12-7-6-11(18-12)10(15)8-17-13(16)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyIRKBGXHXHIILIO-UHFFFAOYSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792381
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7581711
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2640568
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate
CID 42984824
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2626007
phenacyl 5-(5-phenacyloxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 2508211
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990337
phenacyl 4-aminobenzoate
CID 781350
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate
CID 2430889
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680401
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662439
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate
CID 2680051

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate (CID 2099896) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate is O=C(OCC(=O)c1ccc(Br)s1)c1ccccc1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate?
The InChIKey is IRKBGXHXHIILIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrO3S/c14-12-7-6-11(18-12)10(15)8-17-13(16)9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate has a molecular weight of 325.18 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate is sourced from PubChem (CID 2099896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).