1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione

C18H19N3O4S — CID 9398358

IUPAC1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione
SMILESCc1cc(C(=O)CN2C(=O)C(=O)N(CCc3cccs3)C2=O)c(C)n1C
InChIInChI=1S/C18H19N3O4S/c1-11-9-14(12(2)19(11)3)15(22)10-21-17(24)16(23)20(18(21)25)7-6-13-5-4-8-26-13/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyJTJFSJUEUPMYEJ-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.92
Rot. Bonds6

About 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione

1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione (PubChem CID 9398358) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione
PubChem CID9398358
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione
SMILESCc1cc(C(=O)CN2C(=O)C(=O)N(CCc3cccs3)C2=O)c(C)n1C
InChIInChI=1S/C18H19N3O4S/c1-11-9-14(12(2)19(11)3)15(22)10-21-17(24)16(23)20(18(21)25)7-6-13-5-4-8-26-13/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyJTJFSJUEUPMYEJ-UHFFFAOYSA-N
XLogP1.92
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.92
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-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7681384
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-cyclopentyl-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4,5-trione
CID 2663294
2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2998745
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 86909772
3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7850143
2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4015061
N-(1-methoxypropan-2-yl)-2-[2,4,5-trioxo-3-(2-thiophen-2-ylethyl)imidazolidin-1-yl]acetamide
CID 154775356
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 43028359

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione (CID 9398358) is 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione is Cc1cc(C(=O)CN2C(=O)C(=O)N(CCc3cccs3)C2=O)c(C)n1C.
What is the InChIKey of 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione?
The InChIKey is JTJFSJUEUPMYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-11-9-14(12(2)19(11)3)15(22)10-21-17(24)16(23)20(18(21)25)7-6-13-5-4-8-26-13/h4-5,8-9H,6-7,10H2,1-3H3.
What are the key properties of 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione?
1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione has a molecular weight of 373.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 9398358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).