(4-cyanophenyl) 2-thiophen-3-ylacetate

C13H9NO2S — CID 7741427

IUPAC(4-cyanophenyl) 2-thiophen-3-ylacetate
SMILESN#Cc1ccc(OC(=O)Cc2ccsc2)cc1
InChIInChI=1S/C13H9NO2S/c14-8-10-1-3-12(4-2-10)16-13(15)7-11-5-6-17-9-11/h1-6,9H,7H2
InChIKeyBUORFGIIXKIAQP-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.77
Rot. Bonds3

About (4-cyanophenyl) 2-thiophen-3-ylacetate

(4-cyanophenyl) 2-thiophen-3-ylacetate (PubChem CID 7741427) has the molecular formula C13H9NO2S and a molecular weight of 243.29 g/mol. Its IUPAC name is (4-cyanophenyl) 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-thiophen-3-ylacetate
PubChem CID7741427
Molecular FormulaC13H9NO2S
Molecular Weight243.29 g/mol
Exact Mass243.04
IUPAC Name(4-cyanophenyl) 2-thiophen-3-ylacetate
SMILESN#Cc1ccc(OC(=O)Cc2ccsc2)cc1
InChIInChI=1S/C13H9NO2S/c14-8-10-1-3-12(4-2-10)16-13(15)7-11-5-6-17-9-11/h1-6,9H,7H2
InChIKeyBUORFGIIXKIAQP-UHFFFAOYSA-N
XLogP2.77
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.77
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) 2-thiophen-3-ylacetate?
The IUPAC name of (4-cyanophenyl) 2-thiophen-3-ylacetate (CID 7741427) is (4-cyanophenyl) 2-thiophen-3-ylacetate.
What is the SMILES notation for (4-cyanophenyl) 2-thiophen-3-ylacetate?
The canonical SMILES for (4-cyanophenyl) 2-thiophen-3-ylacetate is N#Cc1ccc(OC(=O)Cc2ccsc2)cc1.
What is the InChIKey of (4-cyanophenyl) 2-thiophen-3-ylacetate?
The InChIKey is BUORFGIIXKIAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S/c14-8-10-1-3-12(4-2-10)16-13(15)7-11-5-6-17-9-11/h1-6,9H,7H2.
What are the key properties of (4-cyanophenyl) 2-thiophen-3-ylacetate?
(4-cyanophenyl) 2-thiophen-3-ylacetate has a molecular weight of 243.29 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-thiophen-3-ylacetate is sourced from PubChem (CID 7741427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).