5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene

C13H12BrClOS — CID 102764907

IUPAC5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
SMILESCOc1ccccc1C(Br)c1cc(C)c(Cl)s1
InChIInChI=1S/C13H12BrClOS/c1-8-7-11(17-13(8)15)12(14)9-5-3-4-6-10(9)16-2/h3-7,12H,1-2H3
InChIKeyCFZNOCCMCDTIBM-UHFFFAOYSA-N
MW331.66 g/mol
LogP5.20
Rot. Bonds3

About 5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene

5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene (PubChem CID 102764907) has the molecular formula C13H12BrClOS and a molecular weight of 331.66 g/mol. Its IUPAC name is 5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene.

Molecular Properties

Compound Name5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
PubChem CID102764907
Molecular FormulaC13H12BrClOS
Molecular Weight331.66 g/mol
Exact Mass329.95
IUPAC Name5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
SMILESCOc1ccccc1C(Br)c1cc(C)c(Cl)s1
InChIInChI=1S/C13H12BrClOS/c1-8-7-11(17-13(8)15)12(14)9-5-3-4-6-10(9)16-2/h3-7,12H,1-2H3
InChIKeyCFZNOCCMCDTIBM-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.66
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-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

5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764921
5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764930
5-[bromo-(3-methoxythiophen-2-yl)methyl]-2-chloro-3-methylthiophene
CID 102765008
2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene
CID 61085099
5-[bromo-(4-bromo-2-methylphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764936
2-chloro-5-[1-chloro-2-(2-methoxyphenyl)ethyl]-3-methylthiophene
CID 102764766
(5-chloro-4-methylthiophen-2-yl)-(2-methoxy-5-methylphenyl)methanamine
CID 102763414
5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chloro-3-methylthiophene
CID 102765037
5-[bromo-(5-chlorothiophen-2-yl)methyl]-2-chloro-3-methylthiophene
CID 102764894
5-[bromo-(4-propan-2-ylphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764996
3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene
CID 102836139
2-bromo-5-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-chlorothiophene
CID 80533464

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene?
The IUPAC name of 5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene (CID 102764907) is 5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene.
What is the SMILES notation for 5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene?
The canonical SMILES for 5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene is COc1ccccc1C(Br)c1cc(C)c(Cl)s1.
What is the InChIKey of 5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene?
The InChIKey is CFZNOCCMCDTIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClOS/c1-8-7-11(17-13(8)15)12(14)9-5-3-4-6-10(9)16-2/h3-7,12H,1-2H3.
What are the key properties of 5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene?
5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene has a molecular weight of 331.66 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene is sourced from PubChem (CID 102764907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).