1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone

C15H17BrN2OS — CID 80661319

IUPAC1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone
SMILESO=C(c1csc2ccccc12)N1CCN(CCBr)CC1
InChIInChI=1S/C15H17BrN2OS/c16-5-6-17-7-9-18(10-8-17)15(19)13-11-20-14-4-2-1-3-12(13)14/h1-4,11H,5-10H2
InChIKeyACYGLBVODZAADK-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.05
Rot. Bonds3

About 1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone

1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone (PubChem CID 80661319) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone
PubChem CID80661319
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC Name1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone
SMILESO=C(c1csc2ccccc12)N1CCN(CCBr)CC1
InChIInChI=1S/C15H17BrN2OS/c16-5-6-17-7-9-18(10-8-17)15(19)13-11-20-14-4-2-1-3-12(13)14/h1-4,11H,5-10H2
InChIKeyACYGLBVODZAADK-UHFFFAOYSA-N
XLogP3.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone 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

1-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24671529
1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2932774
[4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 80660248
1-benzothiophen-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 25236632
1-benzothiophen-3-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 17191275
1-benzothiophen-3-yl-[2-(bromomethyl)morpholin-4-yl]methanone
CID 81209686
1-benzothiophen-2-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 80660821
2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile
CID 63337420
1-benzothiophen-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone;hydrochloride
CID 2933523
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247
1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
CID 55153408
azepan-1-yl-[1-(1-benzothiophene-3-carbonyl)piperidin-4-yl]methanone
CID 24643105

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone (CID 80661319) is 1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone is O=C(c1csc2ccccc12)N1CCN(CCBr)CC1.
What is the InChIKey of 1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone?
The InChIKey is ACYGLBVODZAADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c16-5-6-17-7-9-18(10-8-17)15(19)13-11-20-14-4-2-1-3-12(13)14/h1-4,11H,5-10H2.
What are the key properties of 1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone?
1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone has a molecular weight of 353.29 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 80661319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).