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

C22H23NO4S — CID 118894999

IUPAC1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate
SMILESCC(CN1C(=O)CC(CSCc2ccccc2)C1=O)OC(=O)c1ccccc1
InChIInChI=1S/C22H23NO4S/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/h2-11,16,19H,12-15H2,1H3
InChIKeyVGRBQEVXNSGLIN-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.54
Rot. Bonds8

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

1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate (PubChem CID 118894999) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate.

Molecular Properties

Compound Name1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate
PubChem CID118894999
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate
SMILESCC(CN1C(=O)CC(CSCc2ccccc2)C1=O)OC(=O)c1ccccc1
InChIInChI=1S/C22H23NO4S/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/h2-11,16,19H,12-15H2,1H3
InChIKeyVGRBQEVXNSGLIN-UHFFFAOYSA-N
XLogP3.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate?
The IUPAC name of 1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate (CID 118894999) is 1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate.
What is the SMILES notation for 1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate?
The canonical SMILES for 1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate is 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?
The InChIKey is VGRBQEVXNSGLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/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/h2-11,16,19H,12-15H2,1H3.
What are the key properties of 1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate?
1-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]propan-2-yl benzoate has a molecular weight of 397.50 g/mol, XLogP of 3.54, 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 is sourced from PubChem (CID 118894999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).