ethyl 4-(5-bromothiophen-2-yl)benzoate

C13H11BrO2S — CID 11630973

IUPACethyl 4-(5-bromothiophen-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(Br)s2)cc1
InChIInChI=1S/C13H11BrO2S/c1-2-16-13(15)10-5-3-9(4-6-10)11-7-8-12(14)17-11/h3-8H,2H2,1H3
InChIKeyQLJRBXQMZLNZDU-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.35
Rot. Bonds3

About ethyl 4-(5-bromothiophen-2-yl)benzoate

ethyl 4-(5-bromothiophen-2-yl)benzoate (PubChem CID 11630973) has the molecular formula C13H11BrO2S and a molecular weight of 311.20 g/mol. Its IUPAC name is ethyl 4-(5-bromothiophen-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(5-bromothiophen-2-yl)benzoate
PubChem CID11630973
Molecular FormulaC13H11BrO2S
Molecular Weight311.20 g/mol
Exact Mass309.97
IUPAC Nameethyl 4-(5-bromothiophen-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(Br)s2)cc1
InChIInChI=1S/C13H11BrO2S/c1-2-16-13(15)10-5-3-9(4-6-10)11-7-8-12(14)17-11/h3-8H,2H2,1H3
InChIKeyQLJRBXQMZLNZDU-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(5-aminothiophen-2-yl)benzoate
CID 19014273
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
diethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate
CID 44556916
ethyl 4-(5-carbonazidoylthiophen-2-yl)benzoate
CID 54340047
diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate
CID 102149888
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate
CID 112685416
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-bromothiophen-2-yl)benzoate?
The IUPAC name of ethyl 4-(5-bromothiophen-2-yl)benzoate (CID 11630973) is ethyl 4-(5-bromothiophen-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(5-bromothiophen-2-yl)benzoate?
The canonical SMILES for ethyl 4-(5-bromothiophen-2-yl)benzoate is CCOC(=O)c1ccc(-c2ccc(Br)s2)cc1.
What is the InChIKey of ethyl 4-(5-bromothiophen-2-yl)benzoate?
The InChIKey is QLJRBXQMZLNZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2S/c1-2-16-13(15)10-5-3-9(4-6-10)11-7-8-12(14)17-11/h3-8H,2H2,1H3.
What are the key properties of ethyl 4-(5-bromothiophen-2-yl)benzoate?
ethyl 4-(5-bromothiophen-2-yl)benzoate has a molecular weight of 311.20 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-bromothiophen-2-yl)benzoate is sourced from PubChem (CID 11630973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).