[4-(2,2-dicyanoethenyl)phenyl] thiophene-2-carboxylate

C15H8N2O2S — CID 2315946

IUPAC[4-(2,2-dicyanoethenyl)phenyl] thiophene-2-carboxylate
SMILESN#CC(C#N)=Cc1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C15H8N2O2S/c16-9-12(10-17)8-11-3-5-13(6-4-11)19-15(18)14-2-1-7-20-14/h1-8H
InChIKeyLXPOQSKTSNGYQY-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.40
Rot. Bonds3

About [4-(2,2-dicyanoethenyl)phenyl] thiophene-2-carboxylate

[4-(2,2-dicyanoethenyl)phenyl] thiophene-2-carboxylate (PubChem CID 2315946) has the molecular formula C15H8N2O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] thiophene-2-carboxylate
PubChem CID2315946
Molecular FormulaC15H8N2O2S
Molecular Weight280.31 g/mol
Exact Mass280.03
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] thiophene-2-carboxylate
SMILESN#CC(C#N)=Cc1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C15H8N2O2S/c16-9-12(10-17)8-11-3-5-13(6-4-11)19-15(18)14-2-1-7-20-14/h1-8H
InChIKeyLXPOQSKTSNGYQY-UHFFFAOYSA-N
XLogP3.40
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] thiophene-2-carboxylate (CID 2315946) is [4-(2,2-dicyanoethenyl)phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] thiophene-2-carboxylate is N#CC(C#N)=Cc1ccc(OC(=O)c2cccs2)cc1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] thiophene-2-carboxylate?
The InChIKey is LXPOQSKTSNGYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O2S/c16-9-12(10-17)8-11-3-5-13(6-4-11)19-15(18)14-2-1-7-20-14/h1-8H.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] thiophene-2-carboxylate?
[4-(2,2-dicyanoethenyl)phenyl] thiophene-2-carboxylate has a molecular weight of 280.31 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 2315946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).