5-(pyridin-2-ylmethylidene)-6H-cyclopenta[b]thiophen-4-one

C13H9NOS — CID 4873391

IUPAC5-(pyridin-2-ylmethylidene)-6H-cyclopenta[b]thiophen-4-one
SMILESO=C1C(=Cc2ccccn2)Cc2sccc21
InChIInChI=1S/C13H9NOS/c15-13-9(7-10-3-1-2-5-14-10)8-12-11(13)4-6-16-12/h1-7H,8H2
InChIKeyVESKNFQLAKRKCJ-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.97
Rot. Bonds1

About 5-(pyridin-2-ylmethylidene)-6H-cyclopenta[b]thiophen-4-one

5-(pyridin-2-ylmethylidene)-6H-cyclopenta[b]thiophen-4-one (PubChem CID 4873391) has the molecular formula C13H9NOS and a molecular weight of 227.29 g/mol. Its IUPAC name is 5-(pyridin-2-ylmethylidene)-6H-cyclopenta[b]thiophen-4-one.

Molecular Properties

Compound Name5-(pyridin-2-ylmethylidene)-6H-cyclopenta[b]thiophen-4-one
PubChem CID4873391
Molecular FormulaC13H9NOS
Molecular Weight227.29 g/mol
Exact Mass227.04
IUPAC Name5-(pyridin-2-ylmethylidene)-6H-cyclopenta[b]thiophen-4-one
SMILESO=C1C(=Cc2ccccn2)Cc2sccc21
InChIInChI=1S/C13H9NOS/c15-13-9(7-10-3-1-2-5-14-10)8-12-11(13)4-6-16-12/h1-7H,8H2
InChIKeyVESKNFQLAKRKCJ-UHFFFAOYSA-N
XLogP2.97
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(pyridin-2-ylmethylidene)-6H-cyclopenta[b]thiophen-4-one?
The IUPAC name of 5-(pyridin-2-ylmethylidene)-6H-cyclopenta[b]thiophen-4-one (CID 4873391) is 5-(pyridin-2-ylmethylidene)-6H-cyclopenta[b]thiophen-4-one.
What is the SMILES notation for 5-(pyridin-2-ylmethylidene)-6H-cyclopenta[b]thiophen-4-one?
The canonical SMILES for 5-(pyridin-2-ylmethylidene)-6H-cyclopenta[b]thiophen-4-one is O=C1C(=Cc2ccccn2)Cc2sccc21.
What is the InChIKey of 5-(pyridin-2-ylmethylidene)-6H-cyclopenta[b]thiophen-4-one?
The InChIKey is VESKNFQLAKRKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS/c15-13-9(7-10-3-1-2-5-14-10)8-12-11(13)4-6-16-12/h1-7H,8H2.
What are the key properties of 5-(pyridin-2-ylmethylidene)-6H-cyclopenta[b]thiophen-4-one?
5-(pyridin-2-ylmethylidene)-6H-cyclopenta[b]thiophen-4-one has a molecular weight of 227.29 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridin-2-ylmethylidene)-6H-cyclopenta[b]thiophen-4-one is sourced from PubChem (CID 4873391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).