1-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2,4-dione

C11H13NO2S — CID 106007747

IUPAC1-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2,4-dione
SMILESCCc1ccc(CN2CC(=O)CC2=O)s1
InChIInChI=1S/C11H13NO2S/c1-2-9-3-4-10(15-9)7-12-6-8(13)5-11(12)14/h3-4H,2,5-7H2,1H3
InChIKeyYXXWIUWJHDQUDV-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.61
Rot. Bonds3

About 1-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2,4-dione

1-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2,4-dione (PubChem CID 106007747) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2,4-dione
PubChem CID106007747
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2,4-dione
SMILESCCc1ccc(CN2CC(=O)CC2=O)s1
InChIInChI=1S/C11H13NO2S/c1-2-9-3-4-10(15-9)7-12-6-8(13)5-11(12)14/h3-4H,2,5-7H2,1H3
InChIKeyYXXWIUWJHDQUDV-UHFFFAOYSA-N
XLogP1.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2,4-dione?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2,4-dione (CID 106007747) is 1-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2,4-dione.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2,4-dione?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2,4-dione is CCc1ccc(CN2CC(=O)CC2=O)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2,4-dione?
The InChIKey is YXXWIUWJHDQUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-2-9-3-4-10(15-9)7-12-6-8(13)5-11(12)14/h3-4H,2,5-7H2,1H3.
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2,4-dione?
1-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2,4-dione has a molecular weight of 223.30 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 106007747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).