ethyl 2-(2,2-dicyanoethenyl)thiophene-3-carboxylate

C11H8N2O2S — CID 170872032

IUPACethyl 2-(2,2-dicyanoethenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1C=C(C#N)C#N
InChIInChI=1S/C11H8N2O2S/c1-2-15-11(14)9-3-4-16-10(9)5-8(6-12)7-13/h3-5H,2H2,1H3
InChIKeyYCHFPECATRVENQ-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.36
Rot. Bonds3

About ethyl 2-(2,2-dicyanoethenyl)thiophene-3-carboxylate

ethyl 2-(2,2-dicyanoethenyl)thiophene-3-carboxylate (PubChem CID 170872032) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is ethyl 2-(2,2-dicyanoethenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2-dicyanoethenyl)thiophene-3-carboxylate
PubChem CID170872032
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Nameethyl 2-(2,2-dicyanoethenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1C=C(C#N)C#N
InChIInChI=1S/C11H8N2O2S/c1-2-15-11(14)9-3-4-16-10(9)5-8(6-12)7-13/h3-5H,2H2,1H3
InChIKeyYCHFPECATRVENQ-UHFFFAOYSA-N
XLogP2.36
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
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 ethyl 2-(2,2-dicyanoethenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2,2-dicyanoethenyl)thiophene-3-carboxylate (CID 170872032) is ethyl 2-(2,2-dicyanoethenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,2-dicyanoethenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2,2-dicyanoethenyl)thiophene-3-carboxylate is CCOC(=O)c1ccsc1C=C(C#N)C#N.
What is the InChIKey of ethyl 2-(2,2-dicyanoethenyl)thiophene-3-carboxylate?
The InChIKey is YCHFPECATRVENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S/c1-2-15-11(14)9-3-4-16-10(9)5-8(6-12)7-13/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-(2,2-dicyanoethenyl)thiophene-3-carboxylate?
ethyl 2-(2,2-dicyanoethenyl)thiophene-3-carboxylate has a molecular weight of 232.26 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dicyanoethenyl)thiophene-3-carboxylate is sourced from PubChem (CID 170872032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).