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

C20H21N3O4S — CID 17475899

IUPAC1-(2-ethoxyphenyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione
SMILESCCOc1ccccc1N1C(=O)C(=O)N(CN2CCCC2c2cccs2)C1=O
InChIInChI=1S/C20H21N3O4S/c1-2-27-16-9-4-3-7-14(16)23-19(25)18(24)22(20(23)26)13-21-11-5-8-15(21)17-10-6-12-28-17/h3-4,6-7,9-10,12,15H,2,5,8,11,13H2,1H3
InChIKeyZWYGJKPLUFEWRE-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.24
Rot. Bonds6

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

1-(2-ethoxyphenyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione (PubChem CID 17475899) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione
PubChem CID17475899
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-(2-ethoxyphenyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione
SMILESCCOc1ccccc1N1C(=O)C(=O)N(CN2CCCC2c2cccs2)C1=O
InChIInChI=1S/C20H21N3O4S/c1-2-27-16-9-4-3-7-14(16)23-19(25)18(24)22(20(23)26)13-21-11-5-8-15(21)17-10-6-12-28-17/h3-4,6-7,9-10,12,15H,2,5,8,11,13H2,1H3
InChIKeyZWYGJKPLUFEWRE-UHFFFAOYSA-N
XLogP3.24
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.24
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-propyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 18093199
1-(4-methylphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9244879
1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 18170819
1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
CID 37471199
5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9244785
2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol
CID 92878171
N-(2-methoxyphenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17436135
1-butyl-2-thiophen-2-ylpyrrolidine
CID 102544357
1-(2-ethoxyphenyl)sulfonyl-4-thiophen-2-ylpiperidine
CID 90522211
4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191701
N-[(2-methoxyphenyl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446395
8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18170818

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione (CID 17475899) is 1-(2-ethoxyphenyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione is CCOc1ccccc1N1C(=O)C(=O)N(CN2CCCC2c2cccs2)C1=O.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione?
The InChIKey is ZWYGJKPLUFEWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-2-27-16-9-4-3-7-14(16)23-19(25)18(24)22(20(23)26)13-21-11-5-8-15(21)17-10-6-12-28-17/h3-4,6-7,9-10,12,15H,2,5,8,11,13H2,1H3.
What are the key properties of 1-(2-ethoxyphenyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione?
1-(2-ethoxyphenyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione has a molecular weight of 399.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 17475899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).