2-[1-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile

C17H14N2OS — CID 3723106

IUPAC2-[1-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile
SMILESCc1ccccc1C(CC(=O)c1cccs1)C(C#N)C#N
InChIInChI=1S/C17H14N2OS/c1-12-5-2-3-6-14(12)15(13(10-18)11-19)9-16(20)17-7-4-8-21-17/h2-8,13,15H,9H2,1H3
InChIKeyNEEVBWZTPVZUSU-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.08
Rot. Bonds5

About 2-[1-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile

2-[1-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile (PubChem CID 3723106) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[1-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile.

Molecular Properties

Compound Name2-[1-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile
PubChem CID3723106
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name2-[1-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile
SMILESCc1ccccc1C(CC(=O)c1cccs1)C(C#N)C#N
InChIInChI=1S/C17H14N2OS/c1-12-5-2-3-6-14(12)15(13(10-18)11-19)9-16(20)17-7-4-8-21-17/h2-8,13,15H,9H2,1H3
InChIKeyNEEVBWZTPVZUSU-UHFFFAOYSA-N
XLogP4.08
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-Phenylthiophen-2-yl)ethan-1-one
CID 4962481
2-Benzoylthiophene
CID 67262
2-[5-(2-Fluorobenzoyl)-2-thienyl]acetonitrile
CID 2774431
2-Phenyl-1-(2-thienyl)ethanone
CID 687090
2-[4-(Tert-butyl)benzoyl]-3-(2-thienyl)acrylonitrile
CID 5715389
2-(2-Thienylidene)-1-tetralone
CID 1810453
(2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2374619
2-Propen-1-one, 1-phenyl-3-(thienyl)-
CID 269618
4-[5-(Trifluoroacetyl)thiophen-2-yl]benzonitrile
CID 44543404
(E)-2-benzoyl-3-thiophen-2-ylprop-2-enenitrile
CID 5939422
2-Propen-1-one, 1-phenyl-3-(2-thienyl)-
CID 5376088
9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one
CID 768492

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile?
The IUPAC name of 2-[1-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile (CID 3723106) is 2-[1-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile.
What is the SMILES notation for 2-[1-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile?
The canonical SMILES for 2-[1-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile is Cc1ccccc1C(CC(=O)c1cccs1)C(C#N)C#N.
What is the InChIKey of 2-[1-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile?
The InChIKey is NEEVBWZTPVZUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c1-12-5-2-3-6-14(12)15(13(10-18)11-19)9-16(20)17-7-4-8-21-17/h2-8,13,15H,9H2,1H3.
What are the key properties of 2-[1-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile?
2-[1-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile has a molecular weight of 294.38 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile is sourced from PubChem (CID 3723106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).