2-bromo-1-[5-(3-hydroxy-1-methylpiperidin-3-yl)thiophen-2-yl]ethanone

C12H16BrNO2S — CID 176571822

IUPAC2-bromo-1-[5-(3-hydroxy-1-methylpiperidin-3-yl)thiophen-2-yl]ethanone
SMILESCN1CCCC(O)(c2ccc(C(=O)CBr)s2)C1
InChIInChI=1S/C12H16BrNO2S/c1-14-6-2-5-12(16,8-14)11-4-3-10(17-11)9(15)7-13/h3-4,16H,2,5-8H2,1H3
InChIKeyUXRSQYHAMNKTKH-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.24
Rot. Bonds3

About 2-bromo-1-[5-(3-hydroxy-1-methylpiperidin-3-yl)thiophen-2-yl]ethanone

2-bromo-1-[5-(3-hydroxy-1-methylpiperidin-3-yl)thiophen-2-yl]ethanone (PubChem CID 176571822) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 2-bromo-1-[5-(3-hydroxy-1-methylpiperidin-3-yl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[5-(3-hydroxy-1-methylpiperidin-3-yl)thiophen-2-yl]ethanone
PubChem CID176571822
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name2-bromo-1-[5-(3-hydroxy-1-methylpiperidin-3-yl)thiophen-2-yl]ethanone
SMILESCN1CCCC(O)(c2ccc(C(=O)CBr)s2)C1
InChIInChI=1S/C12H16BrNO2S/c1-14-6-2-5-12(16,8-14)11-4-3-10(17-11)9(15)7-13/h3-4,16H,2,5-8H2,1H3
InChIKeyUXRSQYHAMNKTKH-UHFFFAOYSA-N
XLogP2.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[5-(3-hydroxy-1-methylpiperidin-3-yl)thiophen-2-yl]ethanone 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-1-[5-(3-hydroxy-1-methylpiperidin-3-yl)thiophen-2-yl]ethanone?
The IUPAC name of 2-bromo-1-[5-(3-hydroxy-1-methylpiperidin-3-yl)thiophen-2-yl]ethanone (CID 176571822) is 2-bromo-1-[5-(3-hydroxy-1-methylpiperidin-3-yl)thiophen-2-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[5-(3-hydroxy-1-methylpiperidin-3-yl)thiophen-2-yl]ethanone?
The canonical SMILES for 2-bromo-1-[5-(3-hydroxy-1-methylpiperidin-3-yl)thiophen-2-yl]ethanone is CN1CCCC(O)(c2ccc(C(=O)CBr)s2)C1.
What is the InChIKey of 2-bromo-1-[5-(3-hydroxy-1-methylpiperidin-3-yl)thiophen-2-yl]ethanone?
The InChIKey is UXRSQYHAMNKTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-14-6-2-5-12(16,8-14)11-4-3-10(17-11)9(15)7-13/h3-4,16H,2,5-8H2,1H3.
What are the key properties of 2-bromo-1-[5-(3-hydroxy-1-methylpiperidin-3-yl)thiophen-2-yl]ethanone?
2-bromo-1-[5-(3-hydroxy-1-methylpiperidin-3-yl)thiophen-2-yl]ethanone has a molecular weight of 318.24 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-(3-hydroxy-1-methylpiperidin-3-yl)thiophen-2-yl]ethanone is sourced from PubChem (CID 176571822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).