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

C21H25N3O4S — CID 16560415

IUPAC1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
SMILESCCCCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(CCc3cccs3)c2C)C1=O
InChIInChI=1S/C21H25N3O4S/c1-4-5-9-23-19(26)20(27)24(21(23)28)13-18(25)17-12-14(2)22(15(17)3)10-8-16-7-6-11-29-16/h6-7,11-12H,4-5,8-10,13H2,1-3H3
InChIKeyUXFASFZKJDCVBA-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.18
Rot. Bonds9

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

1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione (PubChem CID 16560415) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
PubChem CID16560415
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
SMILESCCCCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(CCc3cccs3)c2C)C1=O
InChIInChI=1S/C21H25N3O4S/c1-4-5-9-23-19(26)20(27)24(21(23)28)13-18(25)17-12-14(2)22(15(17)3)10-8-16-7-6-11-29-16/h6-7,11-12H,4-5,8-10,13H2,1-3H3
InChIKeyUXFASFZKJDCVBA-UHFFFAOYSA-N
XLogP3.18
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.18
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-[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-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione
CID 9398358
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 7545418
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-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 8522020
1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 2574513
1-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 7824094
2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2998745
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8594545
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
1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-methylurea
CID 53498545
1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 8626457

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione (CID 16560415) is 1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione is CCCCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(CCc3cccs3)c2C)C1=O.
What is the InChIKey of 1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
The InChIKey is UXFASFZKJDCVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-4-5-9-23-19(26)20(27)24(21(23)28)13-18(25)17-12-14(2)22(15(17)3)10-8-16-7-6-11-29-16/h6-7,11-12H,4-5,8-10,13H2,1-3H3.
What are the key properties of 1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione has a molecular weight of 415.52 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 16560415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).