2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene

C13H12BrClOS — CID 79997174

IUPAC2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene
SMILESCOc1ccc(C(Cl)c2cc(C)c(Br)s2)cc1
InChIInChI=1S/C13H12BrClOS/c1-8-7-11(17-13(8)14)12(15)9-3-5-10(16-2)6-4-9/h3-7,12H,1-2H3
InChIKeyIYEKBCADVZJNLJ-UHFFFAOYSA-N
MW331.66 g/mol
LogP5.16
Rot. Bonds3

About 2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene

2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene (PubChem CID 79997174) has the molecular formula C13H12BrClOS and a molecular weight of 331.66 g/mol. Its IUPAC name is 2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene.

Molecular Properties

Compound Name2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene
PubChem CID79997174
Molecular FormulaC13H12BrClOS
Molecular Weight331.66 g/mol
Exact Mass329.95
IUPAC Name2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene
SMILESCOc1ccc(C(Cl)c2cc(C)c(Br)s2)cc1
InChIInChI=1S/C13H12BrClOS/c1-8-7-11(17-13(8)14)12(15)9-3-5-10(16-2)6-4-9/h3-7,12H,1-2H3
InChIKeyIYEKBCADVZJNLJ-UHFFFAOYSA-N
XLogP5.16
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 ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene?
The IUPAC name of 2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene (CID 79997174) is 2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene.
What is the SMILES notation for 2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene?
The canonical SMILES for 2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene is COc1ccc(C(Cl)c2cc(C)c(Br)s2)cc1.
What is the InChIKey of 2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene?
The InChIKey is IYEKBCADVZJNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClOS/c1-8-7-11(17-13(8)14)12(15)9-3-5-10(16-2)6-4-9/h3-7,12H,1-2H3.
What are the key properties of 2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene?
2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene has a molecular weight of 331.66 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene is sourced from PubChem (CID 79997174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).