2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene

C15H17BrOS — CID 63447966

IUPAC2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene
SMILESCCOc1ccc(C)cc1C(Br)c1ccc(C)s1
InChIInChI=1S/C15H17BrOS/c1-4-17-13-7-5-10(2)9-12(13)15(16)14-8-6-11(3)18-14/h5-9,15H,4H2,1-3H3
InChIKeyFBDVUNBVGAJKRB-UHFFFAOYSA-N
MW325.27 g/mol
LogP5.25
Rot. Bonds4

About 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene

2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene (PubChem CID 63447966) has the molecular formula C15H17BrOS and a molecular weight of 325.27 g/mol. Its IUPAC name is 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene
PubChem CID63447966
Molecular FormulaC15H17BrOS
Molecular Weight325.27 g/mol
Exact Mass324.02
IUPAC Name2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene
SMILESCCOc1ccc(C)cc1C(Br)c1ccc(C)s1
InChIInChI=1S/C15H17BrOS/c1-4-17-13-7-5-10(2)9-12(13)15(16)14-8-6-11(3)18-14/h5-9,15H,4H2,1-3H3
InChIKeyFBDVUNBVGAJKRB-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.27
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2-ethoxy-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 63506843
2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene
CID 63447968
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylthiophene
CID 63435888
2,4-dibromo-1-[bromo-(2-ethoxy-5-methylphenyl)methyl]benzene
CID 107958857
2-(5-chloro-2-ethoxyphenyl)-2-(5-methylthiophen-2-yl)ethanamine
CID 83987039
2-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]-5-methylthiophene
CID 105057371
(4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanamine
CID 80536380
3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene
CID 63440541
(1R)-1-(2-ethoxy-5-methylphenyl)ethanol
CID 63364902
2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene
CID 61085099
2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene
CID 104662068
1-(2-ethoxy-5-methylphenyl)-1-(5-ethylthiophen-2-yl)-N-methylmethanamine
CID 62302159

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene?
The IUPAC name of 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene (CID 63447966) is 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene.
What is the SMILES notation for 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene?
The canonical SMILES for 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene is CCOc1ccc(C)cc1C(Br)c1ccc(C)s1.
What is the InChIKey of 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene?
The InChIKey is FBDVUNBVGAJKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrOS/c1-4-17-13-7-5-10(2)9-12(13)15(16)14-8-6-11(3)18-14/h5-9,15H,4H2,1-3H3.
What are the key properties of 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene?
2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene has a molecular weight of 325.27 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene is sourced from PubChem (CID 63447966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).