3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene

C18H17BrOS — CID 63437601

IUPAC3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene
SMILESCOCCc1ccc(C(Br)c2csc3ccccc23)cc1
InChIInChI=1S/C18H17BrOS/c1-20-11-10-13-6-8-14(9-7-13)18(19)16-12-21-17-5-3-2-4-15(16)17/h2-9,12,18H,10-11H2,1H3
InChIKeyCOVHACFRJGLNSR-UHFFFAOYSA-N
MW361.30 g/mol
LogP5.57
Rot. Bonds5

About 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene

3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene (PubChem CID 63437601) has the molecular formula C18H17BrOS and a molecular weight of 361.30 g/mol. Its IUPAC name is 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene
PubChem CID63437601
Molecular FormulaC18H17BrOS
Molecular Weight361.30 g/mol
Exact Mass360.02
IUPAC Name3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene
SMILESCOCCc1ccc(C(Br)c2csc3ccccc23)cc1
InChIInChI=1S/C18H17BrOS/c1-20-11-10-13-6-8-14(9-7-13)18(19)16-12-21-17-5-3-2-4-15(16)17/h2-9,12,18H,10-11H2,1H3
InChIKeyCOVHACFRJGLNSR-UHFFFAOYSA-N
XLogP5.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.30
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-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

2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene
CID 63437645
3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene
CID 63439589
1-benzothiophen-3-yl-(4-butylphenyl)methanamine
CID 63523268
3-(dibromomethyl)-1-benzothiophene
CID 175195145
4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene
CID 115369852
3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran
CID 55199927
[4-(aminomethyl)phenyl]-(1-benzothiophen-3-yl)methanamine
CID 116937094
3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene
CID 63441042
3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene
CID 63437623
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-chlorofuran
CID 106689058
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63438030
3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene
CID 63441360

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene?
The IUPAC name of 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene (CID 63437601) is 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene.
What is the SMILES notation for 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene?
The canonical SMILES for 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene is COCCc1ccc(C(Br)c2csc3ccccc23)cc1.
What is the InChIKey of 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene?
The InChIKey is COVHACFRJGLNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrOS/c1-20-11-10-13-6-8-14(9-7-13)18(19)16-12-21-17-5-3-2-4-15(16)17/h2-9,12,18H,10-11H2,1H3.
What are the key properties of 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene?
3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene has a molecular weight of 361.30 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene is sourced from PubChem (CID 63437601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).