2-(5-hydroxy-6-oxocyclopenta[b]thiophen-4-ylidene)propanedinitrile

C10H4N2O2S — CID 146552563

IUPAC2-(5-hydroxy-6-oxocyclopenta[b]thiophen-4-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1c2ccsc2C(=O)C1O
InChIInChI=1S/C10H4N2O2S/c11-3-5(4-12)7-6-1-2-15-10(6)9(14)8(7)13/h1-2,8,13H
InChIKeyFXIXZHADGNCDJW-UHFFFAOYSA-N
MW216.22 g/mol
LogP1.11
Rot. Bonds

About 2-(5-hydroxy-6-oxocyclopenta[b]thiophen-4-ylidene)propanedinitrile

2-(5-hydroxy-6-oxocyclopenta[b]thiophen-4-ylidene)propanedinitrile (PubChem CID 146552563) has the molecular formula C10H4N2O2S and a molecular weight of 216.22 g/mol. Its IUPAC name is 2-(5-hydroxy-6-oxocyclopenta[b]thiophen-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(5-hydroxy-6-oxocyclopenta[b]thiophen-4-ylidene)propanedinitrile
PubChem CID146552563
Molecular FormulaC10H4N2O2S
Molecular Weight216.22 g/mol
Exact Mass216.00
IUPAC Name2-(5-hydroxy-6-oxocyclopenta[b]thiophen-4-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1c2ccsc2C(=O)C1O
InChIInChI=1S/C10H4N2O2S/c11-3-5(4-12)7-6-1-2-15-10(6)9(14)8(7)13/h1-2,8,13H
InChIKeyFXIXZHADGNCDJW-UHFFFAOYSA-N
XLogP1.11
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-6-oxocyclopenta[b]thiophen-4-ylidene)propanedinitrile?
The IUPAC name of 2-(5-hydroxy-6-oxocyclopenta[b]thiophen-4-ylidene)propanedinitrile (CID 146552563) is 2-(5-hydroxy-6-oxocyclopenta[b]thiophen-4-ylidene)propanedinitrile.
What is the SMILES notation for 2-(5-hydroxy-6-oxocyclopenta[b]thiophen-4-ylidene)propanedinitrile?
The canonical SMILES for 2-(5-hydroxy-6-oxocyclopenta[b]thiophen-4-ylidene)propanedinitrile is N#CC(C#N)=C1c2ccsc2C(=O)C1O.
What is the InChIKey of 2-(5-hydroxy-6-oxocyclopenta[b]thiophen-4-ylidene)propanedinitrile?
The InChIKey is FXIXZHADGNCDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4N2O2S/c11-3-5(4-12)7-6-1-2-15-10(6)9(14)8(7)13/h1-2,8,13H.
What are the key properties of 2-(5-hydroxy-6-oxocyclopenta[b]thiophen-4-ylidene)propanedinitrile?
2-(5-hydroxy-6-oxocyclopenta[b]thiophen-4-ylidene)propanedinitrile has a molecular weight of 216.22 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-6-oxocyclopenta[b]thiophen-4-ylidene)propanedinitrile is sourced from PubChem (CID 146552563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).