2-(dimethylamino)-1-[5-(2-phenylethynyl)thiophen-2-yl]ethanone

C16H15NOS — CID 170895613

IUPAC2-(dimethylamino)-1-[5-(2-phenylethynyl)thiophen-2-yl]ethanone
SMILESCN(C)CC(=O)c1ccc(C#Cc2ccccc2)s1
InChIInChI=1S/C16H15NOS/c1-17(2)12-15(18)16-11-10-14(19-16)9-8-13-6-4-3-5-7-13/h3-7,10-11H,12H2,1-2H3
InChIKeyJTWRQWMMSVFMRT-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.89
Rot. Bonds3

About 2-(dimethylamino)-1-[5-(2-phenylethynyl)thiophen-2-yl]ethanone

2-(dimethylamino)-1-[5-(2-phenylethynyl)thiophen-2-yl]ethanone (PubChem CID 170895613) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[5-(2-phenylethynyl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[5-(2-phenylethynyl)thiophen-2-yl]ethanone
PubChem CID170895613
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name2-(dimethylamino)-1-[5-(2-phenylethynyl)thiophen-2-yl]ethanone
SMILESCN(C)CC(=O)c1ccc(C#Cc2ccccc2)s1
InChIInChI=1S/C16H15NOS/c1-17(2)12-15(18)16-11-10-14(19-16)9-8-13-6-4-3-5-7-13/h3-7,10-11H,12H2,1-2H3
InChIKeyJTWRQWMMSVFMRT-UHFFFAOYSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)-1-[5-(2-phenylethynyl)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-(dimethylamino)-1-[5-(2-phenylethynyl)thiophen-2-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[5-(2-phenylethynyl)thiophen-2-yl]ethanone (CID 170895613) is 2-(dimethylamino)-1-[5-(2-phenylethynyl)thiophen-2-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[5-(2-phenylethynyl)thiophen-2-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[5-(2-phenylethynyl)thiophen-2-yl]ethanone is CN(C)CC(=O)c1ccc(C#Cc2ccccc2)s1.
What is the InChIKey of 2-(dimethylamino)-1-[5-(2-phenylethynyl)thiophen-2-yl]ethanone?
The InChIKey is JTWRQWMMSVFMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-17(2)12-15(18)16-11-10-14(19-16)9-8-13-6-4-3-5-7-13/h3-7,10-11H,12H2,1-2H3.
What are the key properties of 2-(dimethylamino)-1-[5-(2-phenylethynyl)thiophen-2-yl]ethanone?
2-(dimethylamino)-1-[5-(2-phenylethynyl)thiophen-2-yl]ethanone has a molecular weight of 269.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[5-(2-phenylethynyl)thiophen-2-yl]ethanone is sourced from PubChem (CID 170895613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).