2-(3-oxo-1-phenyl-3-thiophen-2-ylpropyl)propanedinitrile

C16H12N2OS — CID 2833742

IUPAC2-(3-oxo-1-phenyl-3-thiophen-2-ylpropyl)propanedinitrile
SMILESN#CC(C#N)C(CC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C16H12N2OS/c17-10-13(11-18)14(12-5-2-1-3-6-12)9-15(19)16-7-4-8-20-16/h1-8,13-14H,9H2
InChIKeyYNOJQWPBNUHADO-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.77
Rot. Bonds5

About 2-(3-oxo-1-phenyl-3-thiophen-2-ylpropyl)propanedinitrile

2-(3-oxo-1-phenyl-3-thiophen-2-ylpropyl)propanedinitrile (PubChem CID 2833742) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(3-oxo-1-phenyl-3-thiophen-2-ylpropyl)propanedinitrile.

Molecular Properties

Compound Name2-(3-oxo-1-phenyl-3-thiophen-2-ylpropyl)propanedinitrile
PubChem CID2833742
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name2-(3-oxo-1-phenyl-3-thiophen-2-ylpropyl)propanedinitrile
SMILESN#CC(C#N)C(CC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C16H12N2OS/c17-10-13(11-18)14(12-5-2-1-3-6-12)9-15(19)16-7-4-8-20-16/h1-8,13-14H,9H2
InChIKeyYNOJQWPBNUHADO-UHFFFAOYSA-N
XLogP3.77
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1-phenyl-3-thiophen-2-ylpropyl)propanedinitrile?
The IUPAC name of 2-(3-oxo-1-phenyl-3-thiophen-2-ylpropyl)propanedinitrile (CID 2833742) is 2-(3-oxo-1-phenyl-3-thiophen-2-ylpropyl)propanedinitrile.
What is the SMILES notation for 2-(3-oxo-1-phenyl-3-thiophen-2-ylpropyl)propanedinitrile?
The canonical SMILES for 2-(3-oxo-1-phenyl-3-thiophen-2-ylpropyl)propanedinitrile is N#CC(C#N)C(CC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of 2-(3-oxo-1-phenyl-3-thiophen-2-ylpropyl)propanedinitrile?
The InChIKey is YNOJQWPBNUHADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c17-10-13(11-18)14(12-5-2-1-3-6-12)9-15(19)16-7-4-8-20-16/h1-8,13-14H,9H2.
What are the key properties of 2-(3-oxo-1-phenyl-3-thiophen-2-ylpropyl)propanedinitrile?
2-(3-oxo-1-phenyl-3-thiophen-2-ylpropyl)propanedinitrile has a molecular weight of 280.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1-phenyl-3-thiophen-2-ylpropyl)propanedinitrile is sourced from PubChem (CID 2833742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).