3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione

C17H11NO4S — CID 67261402

IUPAC3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1CC(=Cc2ccc(-c3ccc4c(c3)COC4=O)s2)C(=O)N1
InChIInChI=1S/C17H11NO4S/c19-15-7-10(16(20)18-15)6-12-2-4-14(23-12)9-1-3-13-11(5-9)8-22-17(13)21/h1-6H,7-8H2,(H,18,19,20)
InChIKeyZLXGPZCIOWJNNG-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.52
Rot. Bonds2

About 3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione

3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 67261402) has the molecular formula C17H11NO4S and a molecular weight of 325.35 g/mol. Its IUPAC name is 3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID67261402
Molecular FormulaC17H11NO4S
Molecular Weight325.35 g/mol
Exact Mass325.04
IUPAC Name3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1CC(=Cc2ccc(-c3ccc4c(c3)COC4=O)s2)C(=O)N1
InChIInChI=1S/C17H11NO4S/c19-15-7-10(16(20)18-15)6-12-2-4-14(23-12)9-1-3-13-11(5-9)8-22-17(13)21/h1-6H,7-8H2,(H,18,19,20)
InChIKeyZLXGPZCIOWJNNG-UHFFFAOYSA-N
XLogP2.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione (CID 67261402) is 3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione is O=C1CC(=Cc2ccc(-c3ccc4c(c3)COC4=O)s2)C(=O)N1.
What is the InChIKey of 3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is ZLXGPZCIOWJNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4S/c19-15-7-10(16(20)18-15)6-12-2-4-14(23-12)9-1-3-13-11(5-9)8-22-17(13)21/h1-6H,7-8H2,(H,18,19,20).
What are the key properties of 3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione?
3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 325.35 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 67261402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).