(5S)-5-(3-chlorophenyl)-5-ethyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione

C20H22ClN3O2S — CID 11925365

IUPAC(5S)-5-(3-chlorophenyl)-5-ethyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione
SMILESCC[C@@]1(c2cccc(Cl)c2)NC(=O)N(CN2CCC[C@@H]2c2cccs2)C1=O
InChIInChI=1S/C20H22ClN3O2S/c1-2-20(14-6-3-7-15(21)12-14)18(25)24(19(26)22-20)13-23-10-4-8-16(23)17-9-5-11-27-17/h3,5-7,9,11-12,16H,2,4,8,10,13H2,1H3,(H,22,26)/t16-,20+/m1/s1
InChIKeyPMNXBNSJCOPIBP-UZLBHIALSA-N
MW403.94 g/mol
LogP4.35
Rot. Bonds5

About (5S)-5-(3-chlorophenyl)-5-ethyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione

(5S)-5-(3-chlorophenyl)-5-ethyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione (PubChem CID 11925365) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is (5S)-5-(3-chlorophenyl)-5-ethyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(3-chlorophenyl)-5-ethyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione
PubChem CID11925365
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name(5S)-5-(3-chlorophenyl)-5-ethyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione
SMILESCC[C@@]1(c2cccc(Cl)c2)NC(=O)N(CN2CCC[C@@H]2c2cccs2)C1=O
InChIInChI=1S/C20H22ClN3O2S/c1-2-20(14-6-3-7-15(21)12-14)18(25)24(19(26)22-20)13-23-10-4-8-16(23)17-9-5-11-27-17/h3,5-7,9,11-12,16H,2,4,8,10,13H2,1H3,(H,22,26)/t16-,20+/m1/s1
InChIKeyPMNXBNSJCOPIBP-UZLBHIALSA-N
XLogP4.35
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(3-methoxyphenyl)-5-methyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione
CID 11925371
(5S)-5-ethyl-3-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]-5-phenylimidazolidine-2,4-dione
CID 8891183
(5S)-5-methyl-5-naphthalen-2-yl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione
CID 11925361
8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18170818
(5S)-5-(6-methoxynaphthalen-2-yl)-5-methyl-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione
CID 124721502
5,5-dimethyl-3-[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 35429886
1-propyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 18093199
1-(3-chlorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazole-5-thione
CID 9244747
1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 18170819
(5S)-5-(3-chlorophenyl)-5-ethyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]imidazolidine-2,4-dione
CID 7594320
5-(4-chlorophenyl)-5-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
CID 43027801
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 25409790

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-chlorophenyl)-5-ethyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(3-chlorophenyl)-5-ethyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione (CID 11925365) is (5S)-5-(3-chlorophenyl)-5-ethyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(3-chlorophenyl)-5-ethyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(3-chlorophenyl)-5-ethyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione is CC[C@@]1(c2cccc(Cl)c2)NC(=O)N(CN2CCC[C@@H]2c2cccs2)C1=O.
What is the InChIKey of (5S)-5-(3-chlorophenyl)-5-ethyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione?
The InChIKey is PMNXBNSJCOPIBP-UZLBHIALSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-2-20(14-6-3-7-15(21)12-14)18(25)24(19(26)22-20)13-23-10-4-8-16(23)17-9-5-11-27-17/h3,5-7,9,11-12,16H,2,4,8,10,13H2,1H3,(H,22,26)/t16-,20+/m1/s1.
What are the key properties of (5S)-5-(3-chlorophenyl)-5-ethyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione?
(5S)-5-(3-chlorophenyl)-5-ethyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione has a molecular weight of 403.94 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-chlorophenyl)-5-ethyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 11925365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).