(4-cyanophenyl) thiophene-2-carboxylate

C12H7NO2S — CID 532783

IUPAC(4-cyanophenyl) thiophene-2-carboxylate
SMILESN#Cc1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C12H7NO2S/c13-8-9-3-5-10(6-4-9)15-12(14)11-2-1-7-16-11/h1-7H
InChIKeyGUYZPPJEEMOMIM-UHFFFAOYSA-N
MW229.26 g/mol
LogP2.84
Rot. Bonds2

About (4-cyanophenyl) thiophene-2-carboxylate

(4-cyanophenyl) thiophene-2-carboxylate (PubChem CID 532783) has the molecular formula C12H7NO2S and a molecular weight of 229.26 g/mol. Its IUPAC name is (4-cyanophenyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) thiophene-2-carboxylate
PubChem CID532783
Molecular FormulaC12H7NO2S
Molecular Weight229.26 g/mol
Exact Mass229.02
IUPAC Name(4-cyanophenyl) thiophene-2-carboxylate
SMILESN#Cc1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C12H7NO2S/c13-8-9-3-5-10(6-4-9)15-12(14)11-2-1-7-16-11/h1-7H
InChIKeyGUYZPPJEEMOMIM-UHFFFAOYSA-N
XLogP2.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) thiophene-2-carboxylate?
The IUPAC name of (4-cyanophenyl) thiophene-2-carboxylate (CID 532783) is (4-cyanophenyl) thiophene-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl) thiophene-2-carboxylate?
The canonical SMILES for (4-cyanophenyl) thiophene-2-carboxylate is N#Cc1ccc(OC(=O)c2cccs2)cc1.
What is the InChIKey of (4-cyanophenyl) thiophene-2-carboxylate?
The InChIKey is GUYZPPJEEMOMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2S/c13-8-9-3-5-10(6-4-9)15-12(14)11-2-1-7-16-11/h1-7H.
What are the key properties of (4-cyanophenyl) thiophene-2-carboxylate?
(4-cyanophenyl) thiophene-2-carboxylate has a molecular weight of 229.26 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) thiophene-2-carboxylate is sourced from PubChem (CID 532783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).