ethenyl 3-(cyanomethyl)thiophene-2-carboxylate

C9H7NO2S — CID 163729049

IUPACethenyl 3-(cyanomethyl)thiophene-2-carboxylate
SMILESC=COC(=O)c1sccc1CC#N
InChIInChI=1S/C9H7NO2S/c1-2-12-9(11)8-7(3-5-10)4-6-13-8/h2,4,6H,1,3H2
InChIKeyKYAMEBDYRFWIPH-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.11
Rot. Bonds3

About ethenyl 3-(cyanomethyl)thiophene-2-carboxylate

ethenyl 3-(cyanomethyl)thiophene-2-carboxylate (PubChem CID 163729049) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is ethenyl 3-(cyanomethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethenyl 3-(cyanomethyl)thiophene-2-carboxylate
PubChem CID163729049
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Nameethenyl 3-(cyanomethyl)thiophene-2-carboxylate
SMILESC=COC(=O)c1sccc1CC#N
InChIInChI=1S/C9H7NO2S/c1-2-12-9(11)8-7(3-5-10)4-6-13-8/h2,4,6H,1,3H2
InChIKeyKYAMEBDYRFWIPH-UHFFFAOYSA-N
XLogP2.11
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 3-(cyanomethyl)thiophene-2-carboxylate?
The IUPAC name of ethenyl 3-(cyanomethyl)thiophene-2-carboxylate (CID 163729049) is ethenyl 3-(cyanomethyl)thiophene-2-carboxylate.
What is the SMILES notation for ethenyl 3-(cyanomethyl)thiophene-2-carboxylate?
The canonical SMILES for ethenyl 3-(cyanomethyl)thiophene-2-carboxylate is C=COC(=O)c1sccc1CC#N.
What is the InChIKey of ethenyl 3-(cyanomethyl)thiophene-2-carboxylate?
The InChIKey is KYAMEBDYRFWIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c1-2-12-9(11)8-7(3-5-10)4-6-13-8/h2,4,6H,1,3H2.
What are the key properties of ethenyl 3-(cyanomethyl)thiophene-2-carboxylate?
ethenyl 3-(cyanomethyl)thiophene-2-carboxylate has a molecular weight of 193.23 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3-(cyanomethyl)thiophene-2-carboxylate is sourced from PubChem (CID 163729049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).