1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione

C20H20N2O2S — CID 13220406

IUPAC1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
SMILESO=C1CC(N2CCCC2)C(=O)N1c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H20N2O2S/c23-19-14-18(21-12-4-5-13-21)20(24)22(19)15-8-10-17(11-9-15)25-16-6-2-1-3-7-16/h1-3,6-11,18H,4-5,12-14H2
InChIKeyLFTQEQKQPPQPHS-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.57
Rot. Bonds4

About 1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione

1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione (PubChem CID 13220406) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
PubChem CID13220406
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
SMILESO=C1CC(N2CCCC2)C(=O)N1c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H20N2O2S/c23-19-14-18(21-12-4-5-13-21)20(24)22(19)15-8-10-17(11-9-15)25-16-6-2-1-3-7-16/h1-3,6-11,18H,4-5,12-14H2
InChIKeyLFTQEQKQPPQPHS-UHFFFAOYSA-N
XLogP3.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde
CID 2877126
(3R)-1-(4-fluorophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1035324
(3R)-1-(4-nitrophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 7310610
(3S)-1-(3-chlorophenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 793181
(3S)-1-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 683224
1-(3,4-dimethylphenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 2732619
1-(3-chlorophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 2827716
(3S)-1-(4-fluorophenyl)-3-(4-phenylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 7358155
3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 3139879
(3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 1078963
3-(3-methylpiperidin-1-yl)-1-[4-[3-(3-methylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]pyrrolidine-2,5-dione
CID 4144237
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 2849920

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione?
The IUPAC name of 1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione (CID 13220406) is 1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione is O=C1CC(N2CCCC2)C(=O)N1c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione?
The InChIKey is LFTQEQKQPPQPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c23-19-14-18(21-12-4-5-13-21)20(24)22(19)15-8-10-17(11-9-15)25-16-6-2-1-3-7-16/h1-3,6-11,18H,4-5,12-14H2.
What are the key properties of 1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione?
1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione has a molecular weight of 352.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 13220406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).