2-[2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)ethoxy]benzonitrile

C17H15N3O3S — CID 51106599

IUPAC2-[2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)ethoxy]benzonitrile
SMILESCC1(c2ccsc2)NC(=O)N(CCOc2ccccc2C#N)C1=O
InChIInChI=1S/C17H15N3O3S/c1-17(13-6-9-24-11-13)15(21)20(16(22)19-17)7-8-23-14-5-3-2-4-12(14)10-18/h2-6,9,11H,7-8H2,1H3,(H,19,22)
InChIKeyXCBFDZJIMKINOB-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.47
Rot. Bonds5

About 2-[2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)ethoxy]benzonitrile

2-[2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)ethoxy]benzonitrile (PubChem CID 51106599) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)ethoxy]benzonitrile
PubChem CID51106599
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-[2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)ethoxy]benzonitrile
SMILESCC1(c2ccsc2)NC(=O)N(CCOc2ccccc2C#N)C1=O
InChIInChI=1S/C17H15N3O3S/c1-17(13-6-9-24-11-13)15(21)20(16(22)19-17)7-8-23-14-5-3-2-4-12(14)10-18/h2-6,9,11H,7-8H2,1H3,(H,19,22)
InChIKeyXCBFDZJIMKINOB-UHFFFAOYSA-N
XLogP2.47
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,4-dichlorophenoxy)ethyl]-5-methyl-5-thiophen-3-ylimidazolidine-2,4-dione
CID 60617438
3-[(4S)-1-[2-(2-fluorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 52514833
(5R)-3-[(2R)-2-hydroxy-3-phenoxypropyl]-5-methyl-5-thiophen-3-ylimidazolidine-2,4-dione
CID 94817997
2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile
CID 934406
(5R)-3-[2-(2-methoxyphenoxy)ethyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 94184499
2-[2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)ethoxy]benzonitrile
CID 136577003
(5R)-3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-5-thiophen-3-ylimidazolidine-2,4-dione
CID 94812329
3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile
CID 94813765
2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile
CID 61238278
5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-(2-methylphenoxy)ethyl]imidazolidine-2,4-dione
CID 42976785
3-[2-(2-fluorophenoxy)ethyl]-5-methyl-5-(4-propylphenyl)imidazolidine-2,4-dione
CID 46815465
2-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile
CID 17422793

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 2-[2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)ethoxy]benzonitrile (CID 51106599) is 2-[2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)ethoxy]benzonitrile is CC1(c2ccsc2)NC(=O)N(CCOc2ccccc2C#N)C1=O.
What is the InChIKey of 2-[2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)ethoxy]benzonitrile?
The InChIKey is XCBFDZJIMKINOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-17(13-6-9-24-11-13)15(21)20(16(22)19-17)7-8-23-14-5-3-2-4-12(14)10-18/h2-6,9,11H,7-8H2,1H3,(H,19,22).
What are the key properties of 2-[2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)ethoxy]benzonitrile?
2-[2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)ethoxy]benzonitrile has a molecular weight of 341.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 51106599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).