1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione

C20H19NO4S — CID 91899496

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione
SMILESO=C1CN(Cc2ccc3c(c2)OCO3)C(=O)C1SCCc1ccccc1
InChIInChI=1S/C20H19NO4S/c22-16-12-21(11-15-6-7-17-18(10-15)25-13-24-17)20(23)19(16)26-9-8-14-4-2-1-3-5-14/h1-7,10,19H,8-9,11-13H2
InChIKeyDKFPIBKZZCJRNM-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.67
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione (PubChem CID 91899496) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione
PubChem CID91899496
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione
SMILESO=C1CN(Cc2ccc3c(c2)OCO3)C(=O)C1SCCc1ccccc1
InChIInChI=1S/C20H19NO4S/c22-16-12-21(11-15-6-7-17-18(10-15)25-13-24-17)20(23)19(16)26-9-8-14-4-2-1-3-5-14/h1-7,10,19H,8-9,11-13H2
InChIKeyDKFPIBKZZCJRNM-UHFFFAOYSA-N
XLogP2.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione
CID 91899491
7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one
CID 11849964
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-benzylpyrrolidine-2,5-dione
CID 7343763
(5S)-1-(1,3-benzodioxol-5-ylmethyl)-3,5-dibenzylimidazolidine-2,4-dione
CID 142653839
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate
CID 134786884
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylacetamide
CID 45144945
4-(1,3-benzodioxol-5-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233992

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione (CID 91899496) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione is O=C1CN(Cc2ccc3c(c2)OCO3)C(=O)C1SCCc1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione?
The InChIKey is DKFPIBKZZCJRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c22-16-12-21(11-15-6-7-17-18(10-15)25-13-24-17)20(23)19(16)26-9-8-14-4-2-1-3-5-14/h1-7,10,19H,8-9,11-13H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione?
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione has a molecular weight of 369.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione is sourced from PubChem (CID 91899496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).