ethyl 4-thiophen-2-ylbenzoate

C13H12O2S — CID 604589

IUPACethyl 4-thiophen-2-ylbenzoate
SMILESCCOC(=O)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C13H12O2S/c1-2-15-13(14)11-7-5-10(6-8-11)12-4-3-9-16-12/h3-9H,2H2,1H3
InChIKeyHUGDGQUJYNNTSA-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.59
Rot. Bonds3

About ethyl 4-thiophen-2-ylbenzoate

ethyl 4-thiophen-2-ylbenzoate (PubChem CID 604589) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is ethyl 4-thiophen-2-ylbenzoate.

Molecular Properties

Compound Nameethyl 4-thiophen-2-ylbenzoate
PubChem CID604589
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Nameethyl 4-thiophen-2-ylbenzoate
SMILESCCOC(=O)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C13H12O2S/c1-2-15-13(14)11-7-5-10(6-8-11)12-4-3-9-16-12/h3-9H,2H2,1H3
InChIKeyHUGDGQUJYNNTSA-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-thiophen-2-ylbenzoate?
The IUPAC name of ethyl 4-thiophen-2-ylbenzoate (CID 604589) is ethyl 4-thiophen-2-ylbenzoate.
What is the SMILES notation for ethyl 4-thiophen-2-ylbenzoate?
The canonical SMILES for ethyl 4-thiophen-2-ylbenzoate is CCOC(=O)c1ccc(-c2cccs2)cc1.
What is the InChIKey of ethyl 4-thiophen-2-ylbenzoate?
The InChIKey is HUGDGQUJYNNTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c1-2-15-13(14)11-7-5-10(6-8-11)12-4-3-9-16-12/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-thiophen-2-ylbenzoate?
ethyl 4-thiophen-2-ylbenzoate has a molecular weight of 232.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-thiophen-2-ylbenzoate is sourced from PubChem (CID 604589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).