5-benzyl-3-(furan-2-ylmethylsulfanyl)pyrrolidine-2,4-dione

C16H15NO3S — CID 91899481

IUPAC5-benzyl-3-(furan-2-ylmethylsulfanyl)pyrrolidine-2,4-dione
SMILESO=C1NC(Cc2ccccc2)C(=O)C1SCc1ccco1
InChIInChI=1S/C16H15NO3S/c18-14-13(9-11-5-2-1-3-6-11)17-16(19)15(14)21-10-12-7-4-8-20-12/h1-8,13,15H,9-10H2,(H,17,19)
InChIKeySQCHLYQFUCFPLQ-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.19
Rot. Bonds5

About 5-benzyl-3-(furan-2-ylmethylsulfanyl)pyrrolidine-2,4-dione

5-benzyl-3-(furan-2-ylmethylsulfanyl)pyrrolidine-2,4-dione (PubChem CID 91899481) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-benzyl-3-(furan-2-ylmethylsulfanyl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name5-benzyl-3-(furan-2-ylmethylsulfanyl)pyrrolidine-2,4-dione
PubChem CID91899481
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name5-benzyl-3-(furan-2-ylmethylsulfanyl)pyrrolidine-2,4-dione
SMILESO=C1NC(Cc2ccccc2)C(=O)C1SCc1ccco1
InChIInChI=1S/C16H15NO3S/c18-14-13(9-11-5-2-1-3-6-11)17-16(19)15(14)21-10-12-7-4-8-20-12/h1-8,13,15H,9-10H2,(H,17,19)
InChIKeySQCHLYQFUCFPLQ-UHFFFAOYSA-N
XLogP2.19
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(furan-2-ylmethylsulfanyl)pyrrolidine-2,4-dione?
The IUPAC name of 5-benzyl-3-(furan-2-ylmethylsulfanyl)pyrrolidine-2,4-dione (CID 91899481) is 5-benzyl-3-(furan-2-ylmethylsulfanyl)pyrrolidine-2,4-dione.
What is the SMILES notation for 5-benzyl-3-(furan-2-ylmethylsulfanyl)pyrrolidine-2,4-dione?
The canonical SMILES for 5-benzyl-3-(furan-2-ylmethylsulfanyl)pyrrolidine-2,4-dione is O=C1NC(Cc2ccccc2)C(=O)C1SCc1ccco1.
What is the InChIKey of 5-benzyl-3-(furan-2-ylmethylsulfanyl)pyrrolidine-2,4-dione?
The InChIKey is SQCHLYQFUCFPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-14-13(9-11-5-2-1-3-6-11)17-16(19)15(14)21-10-12-7-4-8-20-12/h1-8,13,15H,9-10H2,(H,17,19).
What are the key properties of 5-benzyl-3-(furan-2-ylmethylsulfanyl)pyrrolidine-2,4-dione?
5-benzyl-3-(furan-2-ylmethylsulfanyl)pyrrolidine-2,4-dione has a molecular weight of 301.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(furan-2-ylmethylsulfanyl)pyrrolidine-2,4-dione is sourced from PubChem (CID 91899481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).