2-[3-oxo-3-thiophen-2-yl-1-(2,4,6-trimethylphenyl)propyl]propanedinitrile

C19H18N2OS — CID 2826864

IUPAC2-[3-oxo-3-thiophen-2-yl-1-(2,4,6-trimethylphenyl)propyl]propanedinitrile
SMILESCc1cc(C)c(C(CC(=O)c2cccs2)C(C#N)C#N)c(C)c1
InChIInChI=1S/C19H18N2OS/c1-12-7-13(2)19(14(3)8-12)16(15(10-20)11-21)9-17(22)18-5-4-6-23-18/h4-8,15-16H,9H2,1-3H3
InChIKeyWGUXTEJRUXRZSE-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.69
Rot. Bonds5

About 2-[3-oxo-3-thiophen-2-yl-1-(2,4,6-trimethylphenyl)propyl]propanedinitrile

2-[3-oxo-3-thiophen-2-yl-1-(2,4,6-trimethylphenyl)propyl]propanedinitrile (PubChem CID 2826864) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[3-oxo-3-thiophen-2-yl-1-(2,4,6-trimethylphenyl)propyl]propanedinitrile.

Molecular Properties

Compound Name2-[3-oxo-3-thiophen-2-yl-1-(2,4,6-trimethylphenyl)propyl]propanedinitrile
PubChem CID2826864
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name2-[3-oxo-3-thiophen-2-yl-1-(2,4,6-trimethylphenyl)propyl]propanedinitrile
SMILESCc1cc(C)c(C(CC(=O)c2cccs2)C(C#N)C#N)c(C)c1
InChIInChI=1S/C19H18N2OS/c1-12-7-13(2)19(14(3)8-12)16(15(10-20)11-21)9-17(22)18-5-4-6-23-18/h4-8,15-16H,9H2,1-3H3
InChIKeyWGUXTEJRUXRZSE-UHFFFAOYSA-N
XLogP4.69
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(2-Fluorobenzoyl)-2-thienyl]acetonitrile
CID 2774431
2-[4-(Tert-butyl)benzoyl]-3-(2-thienyl)acrylonitrile
CID 5715389
(E)-2-benzoyl-3-thiophen-2-ylprop-2-enenitrile
CID 5939422
1-[4-(Thiophen-2-yl)phenyl]ethan-1-one
CID 4052210
2-(5-Benzoylthiophen-2-yl)acetonitrile
CID 2767278
2-[1-(2-Methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile
CID 3723106
4'-Methyl-3-(2-thienyl)acrylophenone
CID 642339
2-Amino-5-benzoyl-4,5-dihydro-4,2'-bithiophene-3-carbonitrile
CID 9549631
Thiophen-2-yl-(2,4,6-trimethylphenyl)methanone
CID 242760
2-(5-Acetyl-2-thienyl)-3-phenylacrylonitrile
CID 1488533
3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820200
(E)-2-benzoyl-3-(5-methylthiophen-2-yl)prop-2-enenitrile
CID 6161227

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-thiophen-2-yl-1-(2,4,6-trimethylphenyl)propyl]propanedinitrile?
The IUPAC name of 2-[3-oxo-3-thiophen-2-yl-1-(2,4,6-trimethylphenyl)propyl]propanedinitrile (CID 2826864) is 2-[3-oxo-3-thiophen-2-yl-1-(2,4,6-trimethylphenyl)propyl]propanedinitrile.
What is the SMILES notation for 2-[3-oxo-3-thiophen-2-yl-1-(2,4,6-trimethylphenyl)propyl]propanedinitrile?
The canonical SMILES for 2-[3-oxo-3-thiophen-2-yl-1-(2,4,6-trimethylphenyl)propyl]propanedinitrile is Cc1cc(C)c(C(CC(=O)c2cccs2)C(C#N)C#N)c(C)c1.
What is the InChIKey of 2-[3-oxo-3-thiophen-2-yl-1-(2,4,6-trimethylphenyl)propyl]propanedinitrile?
The InChIKey is WGUXTEJRUXRZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-12-7-13(2)19(14(3)8-12)16(15(10-20)11-21)9-17(22)18-5-4-6-23-18/h4-8,15-16H,9H2,1-3H3.
What are the key properties of 2-[3-oxo-3-thiophen-2-yl-1-(2,4,6-trimethylphenyl)propyl]propanedinitrile?
2-[3-oxo-3-thiophen-2-yl-1-(2,4,6-trimethylphenyl)propyl]propanedinitrile has a molecular weight of 322.43 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-thiophen-2-yl-1-(2,4,6-trimethylphenyl)propyl]propanedinitrile is sourced from PubChem (CID 2826864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).