2-bromo-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-3-methylthiophene

C14H14Br2OS — CID 79996690

IUPAC2-bromo-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-3-methylthiophene
SMILESCOc1cccc(CC(Br)c2cc(C)c(Br)s2)c1
InChIInChI=1S/C14H14Br2OS/c1-9-6-13(18-14(9)16)12(15)8-10-4-3-5-11(7-10)17-2/h3-7,12H,8H2,1-2H3
InChIKeyVSCAHDVYJYTUPK-UHFFFAOYSA-N
MW390.14 g/mol
LogP5.51
Rot. Bonds4

About 2-bromo-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-3-methylthiophene

2-bromo-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-3-methylthiophene (PubChem CID 79996690) has the molecular formula C14H14Br2OS and a molecular weight of 390.14 g/mol. Its IUPAC name is 2-bromo-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-3-methylthiophene.

Molecular Properties

Compound Name2-bromo-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-3-methylthiophene
PubChem CID79996690
Molecular FormulaC14H14Br2OS
Molecular Weight390.14 g/mol
Exact Mass387.91
IUPAC Name2-bromo-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-3-methylthiophene
SMILESCOc1cccc(CC(Br)c2cc(C)c(Br)s2)c1
InChIInChI=1S/C14H14Br2OS/c1-9-6-13(18-14(9)16)12(15)8-10-4-3-5-11(7-10)17-2/h3-7,12H,8H2,1-2H3
InChIKeyVSCAHDVYJYTUPK-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.14
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-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

2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene
CID 79991701
3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene
CID 63440545
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437571
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029620
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
2-bromo-5-[1-bromo-2-(2-methylphenyl)ethyl]-3-methylthiophene
CID 79996862
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63018011
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene
CID 82890425
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435285
1-[2-bromo-2-(4-fluorophenyl)ethyl]-3-methoxybenzene
CID 61086300
1-methoxy-3-(2-methoxypropyl)benzene
CID 56987806
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene
CID 103304439

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-3-methylthiophene?
The IUPAC name of 2-bromo-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-3-methylthiophene (CID 79996690) is 2-bromo-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-3-methylthiophene.
What is the SMILES notation for 2-bromo-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-3-methylthiophene?
The canonical SMILES for 2-bromo-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-3-methylthiophene is COc1cccc(CC(Br)c2cc(C)c(Br)s2)c1.
What is the InChIKey of 2-bromo-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-3-methylthiophene?
The InChIKey is VSCAHDVYJYTUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2OS/c1-9-6-13(18-14(9)16)12(15)8-10-4-3-5-11(7-10)17-2/h3-7,12H,8H2,1-2H3.
What are the key properties of 2-bromo-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-3-methylthiophene?
2-bromo-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-3-methylthiophene has a molecular weight of 390.14 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-3-methylthiophene is sourced from PubChem (CID 79996690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).