ethyl 3-phenyl-5-thiophen-2-ylthiophene-2-carboxylate

C17H14O2S2 — CID 146164628

IUPACethyl 3-phenyl-5-thiophen-2-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2cccs2)cc1-c1ccccc1
InChIInChI=1S/C17H14O2S2/c1-2-19-17(18)16-13(12-7-4-3-5-8-12)11-15(21-16)14-9-6-10-20-14/h3-11H,2H2,1H3
InChIKeyQOVCFFNYGDSVOR-UHFFFAOYSA-N
MW314.43 g/mol
LogP5.32
Rot. Bonds4

About ethyl 3-phenyl-5-thiophen-2-ylthiophene-2-carboxylate

ethyl 3-phenyl-5-thiophen-2-ylthiophene-2-carboxylate (PubChem CID 146164628) has the molecular formula C17H14O2S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is ethyl 3-phenyl-5-thiophen-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-5-thiophen-2-ylthiophene-2-carboxylate
PubChem CID146164628
Molecular FormulaC17H14O2S2
Molecular Weight314.43 g/mol
Exact Mass314.04
IUPAC Nameethyl 3-phenyl-5-thiophen-2-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2cccs2)cc1-c1ccccc1
InChIInChI=1S/C17H14O2S2/c1-2-19-17(18)16-13(12-7-4-3-5-8-12)11-15(21-16)14-9-6-10-20-14/h3-11H,2H2,1H3
InChIKeyQOVCFFNYGDSVOR-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-5-thiophen-2-ylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-phenyl-5-thiophen-2-ylthiophene-2-carboxylate (CID 146164628) is ethyl 3-phenyl-5-thiophen-2-ylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-5-thiophen-2-ylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-phenyl-5-thiophen-2-ylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2cccs2)cc1-c1ccccc1.
What is the InChIKey of ethyl 3-phenyl-5-thiophen-2-ylthiophene-2-carboxylate?
The InChIKey is QOVCFFNYGDSVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2S2/c1-2-19-17(18)16-13(12-7-4-3-5-8-12)11-15(21-16)14-9-6-10-20-14/h3-11H,2H2,1H3.
What are the key properties of ethyl 3-phenyl-5-thiophen-2-ylthiophene-2-carboxylate?
ethyl 3-phenyl-5-thiophen-2-ylthiophene-2-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-5-thiophen-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 146164628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).