1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione

C21H23N3O4S — CID 37471199

IUPAC1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
SMILESCCOc1ccc([C@@H]2CCCN2CN2C(=O)C(=O)N(Cc3cccs3)C2=O)cc1
InChIInChI=1S/C21H23N3O4S/c1-2-28-16-9-7-15(8-10-16)18-6-3-11-22(18)14-24-20(26)19(25)23(21(24)27)13-17-5-4-12-29-17/h4-5,7-10,12,18H,2-3,6,11,13-14H2,1H3/t18-/m0/s1
InChIKeyBCGQXYCXDBWVFJ-SFHVURJKSA-N
MW413.50 g/mol
LogP3.23
Rot. Bonds7

About 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione

1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione (PubChem CID 37471199) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
PubChem CID37471199
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
SMILESCCOc1ccc([C@@H]2CCCN2CN2C(=O)C(=O)N(Cc3cccs3)C2=O)cc1
InChIInChI=1S/C21H23N3O4S/c1-2-28-16-9-7-15(8-10-16)18-6-3-11-22(18)14-24-20(26)19(25)23(21(24)27)13-17-5-4-12-29-17/h4-5,7-10,12,18H,2-3,6,11,13-14H2,1H3/t18-/m0/s1
InChIKeyBCGQXYCXDBWVFJ-SFHVURJKSA-N
XLogP3.23
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.23
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-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indole-2,3-dione
CID 9324483
3-[[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 25434545
3-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9324578
1-[[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methylindole-2,3-dione
CID 9324728
1-(2-ethoxyphenyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 17475899
1-propyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 18093199
1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 18170819
7-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17448130
2-[2-(4-methylphenyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 42946126
4-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethoxy]benzenesulfonamide
CID 46662798
1-[(2-ethylmorpholin-4-yl)methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
CID 42947697
1-(4-methylphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9244879

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione (CID 37471199) is 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione is CCOc1ccc([C@@H]2CCCN2CN2C(=O)C(=O)N(Cc3cccs3)C2=O)cc1.
What is the InChIKey of 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione?
The InChIKey is BCGQXYCXDBWVFJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-2-28-16-9-7-15(8-10-16)18-6-3-11-22(18)14-24-20(26)19(25)23(21(24)27)13-17-5-4-12-29-17/h4-5,7-10,12,18H,2-3,6,11,13-14H2,1H3/t18-/m0/s1.
What are the key properties of 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione?
1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione has a molecular weight of 413.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 37471199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).