1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate;ethane

C24H29NO4S — CID 144734161

IUPAC1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate;ethane
SMILESCC.CC(CN1C(=O)CC(CSCc2ccccc2)C1=O)OC(=O)c1ccccc1
InChIInChI=1S/C22H23NO4S.C2H6/c1-16(27-22(26)18-10-6-3-7-11-18)13-23-20(24)12-19(21(23)25)15-28-14-17-8-4-2-5-9-17;1-2/h2-11,16,19H,12-15H2,1H3;1-2H3
InChIKeyMSIROXWAPWRZBD-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.57
Rot. Bonds8

About 1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate;ethane

1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate;ethane (PubChem CID 144734161) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate;ethane.

Molecular Properties

Compound Name1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate;ethane
PubChem CID144734161
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate;ethane
SMILESCC.CC(CN1C(=O)CC(CSCc2ccccc2)C1=O)OC(=O)c1ccccc1
InChIInChI=1S/C22H23NO4S.C2H6/c1-16(27-22(26)18-10-6-3-7-11-18)13-23-20(24)12-19(21(23)25)15-28-14-17-8-4-2-5-9-17;1-2/h2-11,16,19H,12-15H2,1H3;1-2H3
InChIKeyMSIROXWAPWRZBD-UHFFFAOYSA-N
XLogP4.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-methylsulfanylbenzoate
CID 8934192
(4-Benzamidothiolan-3-yl) benzoate
CID 2849001
(2-Morpholin-4-yl-2-oxoethyl) 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2997998
[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 24330836
2-Propanol, 1-(dibutylamino)-3-(propylthio)-, benzoate (ester), hydrochloride
CID 3040168
2-Propanol, 1-(butylthio)-3-(dibutylamino)-, benzoate (ester), hydrochloride
CID 3040170
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate
CID 7503813
benzhydryl (3S,6E,7aR)-2,2-dimethyl-5-oxo-6-phenacylidene-7,7a-dihydro-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 168272738
Methyl 2-((2,5-dioxo-1-phenethylpyrrolidin-3-yl)thio)benzoate
CID 16415013
Methyl 4-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]oxymethyl]benzoate
CID 16277879
(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid
CID 57205565
1-(4-fluorophenyl)-4-[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]butane-1,4-dione
CID 57697278

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate;ethane?
The IUPAC name of 1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate;ethane (CID 144734161) is 1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate;ethane.
What is the SMILES notation for 1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate;ethane?
The canonical SMILES for 1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate;ethane is CC.CC(CN1C(=O)CC(CSCc2ccccc2)C1=O)OC(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate;ethane?
The InChIKey is MSIROXWAPWRZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S.C2H6/c1-16(27-22(26)18-10-6-3-7-11-18)13-23-20(24)12-19(21(23)25)15-28-14-17-8-4-2-5-9-17;1-2/h2-11,16,19H,12-15H2,1H3;1-2H3.
What are the key properties of 1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate;ethane?
1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate;ethane has a molecular weight of 427.57 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate;ethane is sourced from PubChem (CID 144734161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).