1-(2-thiophen-2-ylethyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione

C18H20N3O3S2+ — CID 9244891

IUPAC1-(2-thiophen-2-ylethyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(C[NH+]2CCC[C@H]2c2cccs2)C(=O)N1CCc1cccs1
InChIInChI=1S/C18H19N3O3S2/c22-16-17(23)21(18(24)20(16)9-7-13-4-2-10-25-13)12-19-8-1-5-14(19)15-6-3-11-26-15/h2-4,6,10-11,14H,1,5,7-9,12H2/p+1/t14-/m0/s1
InChIKeyJUEKOXJIFZNSKC-AWEZNQCLSA-O
MW390.51 g/mol
LogP1.52
Rot. Bonds6

About 1-(2-thiophen-2-ylethyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione

1-(2-thiophen-2-ylethyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione (PubChem CID 9244891) has the molecular formula C18H20N3O3S2+ and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-(2-thiophen-2-ylethyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-(2-thiophen-2-ylethyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione
PubChem CID9244891
Molecular FormulaC18H20N3O3S2+
Molecular Weight390.51 g/mol
Exact Mass390.09
IUPAC Name1-(2-thiophen-2-ylethyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(C[NH+]2CCC[C@H]2c2cccs2)C(=O)N1CCc1cccs1
InChIInChI=1S/C18H19N3O3S2/c22-16-17(23)21(18(24)20(16)9-7-13-4-2-10-25-13)12-19-8-1-5-14(19)15-6-3-11-26-15/h2-4,6,10-11,14H,1,5,7-9,12H2/p+1/t14-/m0/s1
InChIKeyJUEKOXJIFZNSKC-AWEZNQCLSA-O
XLogP1.52
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9279157
1-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione
CID 9232063
(5S)-5-methyl-5-naphthalen-1-yl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4-dione
CID 11925352
N,N-dimethyl-6-oxo-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-sulfonamide
CID 9244801
5-pyrrolidin-1-ylsulfonyl-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridin-2-one
CID 9244806
4-methyl-1-(2-thiophen-2-ylethyl)piperidine-2,6-dione
CID 13455297
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione
CID 9401579
N-(2-phenylethyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9317430
1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
CID 9285421
1-propan-2-yl-3-[[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione
CID 9325254
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11929318
N-(1-adamantyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446384

Frequently Asked Questions

What is the IUPAC name of 1-(2-thiophen-2-ylethyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-(2-thiophen-2-ylethyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione (CID 9244891) is 1-(2-thiophen-2-ylethyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-(2-thiophen-2-ylethyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-(2-thiophen-2-ylethyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione is O=C1C(=O)N(C[NH+]2CCC[C@H]2c2cccs2)C(=O)N1CCc1cccs1.
What is the InChIKey of 1-(2-thiophen-2-ylethyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione?
The InChIKey is JUEKOXJIFZNSKC-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H19N3O3S2/c22-16-17(23)21(18(24)20(16)9-7-13-4-2-10-25-13)12-19-8-1-5-14(19)15-6-3-11-26-15/h2-4,6,10-11,14H,1,5,7-9,12H2/p+1/t14-/m0/s1.
What are the key properties of 1-(2-thiophen-2-ylethyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione?
1-(2-thiophen-2-ylethyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione has a molecular weight of 390.51 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiophen-2-ylethyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 9244891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).