2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone

C14H12BrClO2S — CID 107725167

IUPAC2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone
SMILESCc1cc(OCC(=O)c2ccc(Cl)s2)cc(C)c1Br
InChIInChI=1S/C14H12BrClO2S/c1-8-5-10(6-9(2)14(8)15)18-7-11(17)12-3-4-13(16)19-12/h3-6H,7H2,1-2H3
InChIKeyTYBNUXOPWNZMEF-UHFFFAOYSA-N
MW359.67 g/mol
LogP5.04
Rot. Bonds4

About 2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone

2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone (PubChem CID 107725167) has the molecular formula C14H12BrClO2S and a molecular weight of 359.67 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone
PubChem CID107725167
Molecular FormulaC14H12BrClO2S
Molecular Weight359.67 g/mol
Exact Mass357.94
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone
SMILESCc1cc(OCC(=O)c2ccc(Cl)s2)cc(C)c1Br
InChIInChI=1S/C14H12BrClO2S/c1-8-5-10(6-9(2)14(8)15)18-7-11(17)12-3-4-13(16)19-12/h3-6H,7H2,1-2H3
InChIKeyTYBNUXOPWNZMEF-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.67
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone (CID 107725167) is 2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone is Cc1cc(OCC(=O)c2ccc(Cl)s2)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone?
The InChIKey is TYBNUXOPWNZMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClO2S/c1-8-5-10(6-9(2)14(8)15)18-7-11(17)12-3-4-13(16)19-12/h3-6H,7H2,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone?
2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone has a molecular weight of 359.67 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone is sourced from PubChem (CID 107725167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).