ethyl 5-(2-phenylethynyl)thiophene-2-carboxylate

C15H12O2S — CID 57341771

IUPACethyl 5-(2-phenylethynyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C#Cc2ccccc2)s1
InChIInChI=1S/C15H12O2S/c1-2-17-15(16)14-11-10-13(18-14)9-8-12-6-4-3-5-7-12/h3-7,10-11H,2H2,1H3
InChIKeyXOKDZMURPFQPFU-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.32
Rot. Bonds2

About ethyl 5-(2-phenylethynyl)thiophene-2-carboxylate

ethyl 5-(2-phenylethynyl)thiophene-2-carboxylate (PubChem CID 57341771) has the molecular formula C15H12O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is ethyl 5-(2-phenylethynyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-phenylethynyl)thiophene-2-carboxylate
PubChem CID57341771
Molecular FormulaC15H12O2S
Molecular Weight256.33 g/mol
Exact Mass256.06
IUPAC Nameethyl 5-(2-phenylethynyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C#Cc2ccccc2)s1
InChIInChI=1S/C15H12O2S/c1-2-17-15(16)14-11-10-13(18-14)9-8-12-6-4-3-5-7-12/h3-7,10-11H,2H2,1H3
InChIKeyXOKDZMURPFQPFU-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-phenylethynyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(2-phenylethynyl)thiophene-2-carboxylate (CID 57341771) is ethyl 5-(2-phenylethynyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-phenylethynyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(2-phenylethynyl)thiophene-2-carboxylate is CCOC(=O)c1ccc(C#Cc2ccccc2)s1.
What is the InChIKey of ethyl 5-(2-phenylethynyl)thiophene-2-carboxylate?
The InChIKey is XOKDZMURPFQPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2S/c1-2-17-15(16)14-11-10-13(18-14)9-8-12-6-4-3-5-7-12/h3-7,10-11H,2H2,1H3.
What are the key properties of ethyl 5-(2-phenylethynyl)thiophene-2-carboxylate?
ethyl 5-(2-phenylethynyl)thiophene-2-carboxylate has a molecular weight of 256.33 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-phenylethynyl)thiophene-2-carboxylate is sourced from PubChem (CID 57341771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).