1-(1-benzothiophen-5-yl)pent-4-yn-1-one

C13H10OS — CID 130921085

IUPAC1-(1-benzothiophen-5-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1ccc2sccc2c1
InChIInChI=1S/C13H10OS/c1-2-3-4-12(14)10-5-6-13-11(9-10)7-8-15-13/h1,5-9H,3-4H2
InChIKeyNVCCNMYPIPYVMA-UHFFFAOYSA-N
MW214.29 g/mol
LogP3.50
Rot. Bonds3

About 1-(1-benzothiophen-5-yl)pent-4-yn-1-one

1-(1-benzothiophen-5-yl)pent-4-yn-1-one (PubChem CID 130921085) has the molecular formula C13H10OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)pent-4-yn-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)pent-4-yn-1-one
PubChem CID130921085
Molecular FormulaC13H10OS
Molecular Weight214.29 g/mol
Exact Mass214.05
IUPAC Name1-(1-benzothiophen-5-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1ccc2sccc2c1
InChIInChI=1S/C13H10OS/c1-2-3-4-12(14)10-5-6-13-11(9-10)7-8-15-13/h1,5-9H,3-4H2
InChIKeyNVCCNMYPIPYVMA-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-benzothiophen-5-yl)pent-4-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)pent-4-yn-1-one?
The IUPAC name of 1-(1-benzothiophen-5-yl)pent-4-yn-1-one (CID 130921085) is 1-(1-benzothiophen-5-yl)pent-4-yn-1-one.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)pent-4-yn-1-one?
The canonical SMILES for 1-(1-benzothiophen-5-yl)pent-4-yn-1-one is C#CCCC(=O)c1ccc2sccc2c1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)pent-4-yn-1-one?
The InChIKey is NVCCNMYPIPYVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10OS/c1-2-3-4-12(14)10-5-6-13-11(9-10)7-8-15-13/h1,5-9H,3-4H2.
What are the key properties of 1-(1-benzothiophen-5-yl)pent-4-yn-1-one?
1-(1-benzothiophen-5-yl)pent-4-yn-1-one has a molecular weight of 214.29 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)pent-4-yn-1-one is sourced from PubChem (CID 130921085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).