3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene

C17H15BrOS — CID 63441042

IUPAC3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene
SMILESCOc1ccccc1CC(Br)c1csc2ccccc12
InChIInChI=1S/C17H15BrOS/c1-19-16-8-4-2-6-12(16)10-15(18)14-11-20-17-9-5-3-7-13(14)17/h2-9,11,15H,10H2,1H3
InChIKeySCGSLISCKFYBIO-UHFFFAOYSA-N
MW347.28 g/mol
LogP5.59
Rot. Bonds4

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

3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene (PubChem CID 63441042) has the molecular formula C17H15BrOS and a molecular weight of 347.28 g/mol. Its IUPAC name is 3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene
PubChem CID63441042
Molecular FormulaC17H15BrOS
Molecular Weight347.28 g/mol
Exact Mass346.00
IUPAC Name3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene
SMILESCOc1ccccc1CC(Br)c1csc2ccccc12
InChIInChI=1S/C17H15BrOS/c1-19-16-8-4-2-6-12(16)10-15(18)14-11-20-17-9-5-3-7-13(14)17/h2-9,11,15H,10H2,1H3
InChIKeySCGSLISCKFYBIO-UHFFFAOYSA-N
XLogP5.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.28
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene
CID 63433316
2-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-methoxy-4-methylbenzene
CID 63443300
3-(dibromomethyl)-1-benzothiophene
CID 175195145
3-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene
CID 63445258
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene
CID 79756553
3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene
CID 63439589
3-[(2-methoxyphenoxy)methyl]-1-benzothiophene
CID 117170894
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029621
1-benzothiophen-3-yl-(2-fluoro-3-methoxyphenyl)methanamine
CID 105024860
1-(2-amino-3-methoxyphenyl)-2-(1-benzothiophen-3-yl)ethanol
CID 107469527
2-bromo-5-[1-bromo-2-(2-methoxyphenyl)ethyl]thiophene
CID 63443929
1-benzothiophen-3-yl-(3-methoxythiophen-2-yl)methanamine
CID 81127792

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene?
The IUPAC name of 3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene (CID 63441042) is 3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene.
What is the SMILES notation for 3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene?
The canonical SMILES for 3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene is COc1ccccc1CC(Br)c1csc2ccccc12.
What is the InChIKey of 3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene?
The InChIKey is SCGSLISCKFYBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrOS/c1-19-16-8-4-2-6-12(16)10-15(18)14-11-20-17-9-5-3-7-13(14)17/h2-9,11,15H,10H2,1H3.
What are the key properties of 3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene?
3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene has a molecular weight of 347.28 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene is sourced from PubChem (CID 63441042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).