2-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-3,4-dimethylthiophene

C21H21BrO2S — CID 141073909

IUPAC2-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-3,4-dimethylthiophene
SMILESCCOc1ccc(-c2sc(-c3ccc(OC)c(Br)c3)c(C)c2C)cc1
InChIInChI=1S/C21H21BrO2S/c1-5-24-17-9-6-15(7-10-17)20-13(2)14(3)21(25-20)16-8-11-19(23-4)18(22)12-16/h6-12H,5H2,1-4H3
InChIKeyGCAFDJMFRHWSRJ-UHFFFAOYSA-N
MW417.37 g/mol
LogP6.87
Rot. Bonds5

About 2-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-3,4-dimethylthiophene

2-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-3,4-dimethylthiophene (PubChem CID 141073909) has the molecular formula C21H21BrO2S and a molecular weight of 417.37 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-3,4-dimethylthiophene.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-3,4-dimethylthiophene
PubChem CID141073909
Molecular FormulaC21H21BrO2S
Molecular Weight417.37 g/mol
Exact Mass416.04
IUPAC Name2-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-3,4-dimethylthiophene
SMILESCCOc1ccc(-c2sc(-c3ccc(OC)c(Br)c3)c(C)c2C)cc1
InChIInChI=1S/C21H21BrO2S/c1-5-24-17-9-6-15(7-10-17)20-13(2)14(3)21(25-20)16-8-11-19(23-4)18(22)12-16/h6-12H,5H2,1-4H3
InChIKeyGCAFDJMFRHWSRJ-UHFFFAOYSA-N
XLogP6.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.37
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-3,4-dimethylthiophene?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-3,4-dimethylthiophene (CID 141073909) is 2-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-3,4-dimethylthiophene.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-3,4-dimethylthiophene?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-3,4-dimethylthiophene is CCOc1ccc(-c2sc(-c3ccc(OC)c(Br)c3)c(C)c2C)cc1.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-3,4-dimethylthiophene?
The InChIKey is GCAFDJMFRHWSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO2S/c1-5-24-17-9-6-15(7-10-17)20-13(2)14(3)21(25-20)16-8-11-19(23-4)18(22)12-16/h6-12H,5H2,1-4H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-3,4-dimethylthiophene?
2-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-3,4-dimethylthiophene has a molecular weight of 417.37 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-3,4-dimethylthiophene is sourced from PubChem (CID 141073909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).