1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione

C20H23N3O4S — CID 7681384

IUPAC1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESCc1cc(C(=O)CN2C(=O)C(=O)N(C(C)C)C2=O)c(C)n1CCc1cccs1
InChIInChI=1S/C20H23N3O4S/c1-12(2)23-19(26)18(25)22(20(23)27)11-17(24)16-10-13(3)21(14(16)4)8-7-15-6-5-9-28-15/h5-6,9-10,12H,7-8,11H2,1-4H3
InChIKeyFOBVLAUDIGDAMU-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.79
Rot. Bonds7

About 1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione

1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione (PubChem CID 7681384) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
PubChem CID7681384
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESCc1cc(C(=O)CN2C(=O)C(=O)N(C(C)C)C2=O)c(C)n1CCc1cccs1
InChIInChI=1S/C20H23N3O4S/c1-12(2)23-19(26)18(25)22(20(23)27)11-17(24)16-10-13(3)21(14(16)4)8-7-15-6-5-9-28-15/h5-6,9-10,12H,7-8,11H2,1-4H3
InChIKeyFOBVLAUDIGDAMU-UHFFFAOYSA-N
XLogP2.79
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 16560415
1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione
CID 9398358
1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 2574513
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 7545418
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 8522020
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 86909772
2-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78817647
1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7652333
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone
CID 55461742
1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7975729
2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid
CID 122100383
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CID 2998745

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione (CID 7681384) is 1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione is Cc1cc(C(=O)CN2C(=O)C(=O)N(C(C)C)C2=O)c(C)n1CCc1cccs1.
What is the InChIKey of 1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The InChIKey is FOBVLAUDIGDAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-12(2)23-19(26)18(25)22(20(23)27)11-17(24)16-10-13(3)21(14(16)4)8-7-15-6-5-9-28-15/h5-6,9-10,12H,7-8,11H2,1-4H3.
What are the key properties of 1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione has a molecular weight of 401.49 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione is sourced from PubChem (CID 7681384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).