ethyl 5-cyano-3-methylthiophene-2-carboxylate

C9H9NO2S — CID 59179684

IUPACethyl 5-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C#N)cc1C
InChIInChI=1S/C9H9NO2S/c1-3-12-9(11)8-6(2)4-7(5-10)13-8/h4H,3H2,1-2H3
InChIKeyHFXQOKWUVZAUKT-UHFFFAOYSA-N
MW195.24 g/mol
LogP2.10
Rot. Bonds2

About ethyl 5-cyano-3-methylthiophene-2-carboxylate

ethyl 5-cyano-3-methylthiophene-2-carboxylate (PubChem CID 59179684) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is ethyl 5-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-3-methylthiophene-2-carboxylate
PubChem CID59179684
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Nameethyl 5-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C#N)cc1C
InChIInChI=1S/C9H9NO2S/c1-3-12-9(11)8-6(2)4-7(5-10)13-8/h4H,3H2,1-2H3
InChIKeyHFXQOKWUVZAUKT-UHFFFAOYSA-N
XLogP2.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-cyano-3-methylthiophene-2-carboxylate 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 ethyl 5-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-cyano-3-methylthiophene-2-carboxylate (CID 59179684) is ethyl 5-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-cyano-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(C#N)cc1C.
What is the InChIKey of ethyl 5-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is HFXQOKWUVZAUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-3-12-9(11)8-6(2)4-7(5-10)13-8/h4H,3H2,1-2H3.
What are the key properties of ethyl 5-cyano-3-methylthiophene-2-carboxylate?
ethyl 5-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 195.24 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 59179684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).