diethyl 3-hydroxythiophene-2,5-dicarboxylate

C10H12O5S — CID 4961622

IUPACdiethyl 3-hydroxythiophene-2,5-dicarboxylate
SMILESCCOC(=O)c1cc(O)c(C(=O)OCC)s1
InChIInChI=1S/C10H12O5S/c1-3-14-9(12)7-5-6(11)8(16-7)10(13)15-4-2/h5,11H,3-4H2,1-2H3
InChIKeyBUIQVHHDUSDGEW-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.81
Rot. Bonds4

About diethyl 3-hydroxythiophene-2,5-dicarboxylate

diethyl 3-hydroxythiophene-2,5-dicarboxylate (PubChem CID 4961622) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is diethyl 3-hydroxythiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-hydroxythiophene-2,5-dicarboxylate
PubChem CID4961622
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Namediethyl 3-hydroxythiophene-2,5-dicarboxylate
SMILESCCOC(=O)c1cc(O)c(C(=O)OCC)s1
InChIInChI=1S/C10H12O5S/c1-3-14-9(12)7-5-6(11)8(16-7)10(13)15-4-2/h5,11H,3-4H2,1-2H3
InChIKeyBUIQVHHDUSDGEW-UHFFFAOYSA-N
XLogP1.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-hydroxythiophene-2,5-dicarboxylate?
The IUPAC name of diethyl 3-hydroxythiophene-2,5-dicarboxylate (CID 4961622) is diethyl 3-hydroxythiophene-2,5-dicarboxylate.
What is the SMILES notation for diethyl 3-hydroxythiophene-2,5-dicarboxylate?
The canonical SMILES for diethyl 3-hydroxythiophene-2,5-dicarboxylate is CCOC(=O)c1cc(O)c(C(=O)OCC)s1.
What is the InChIKey of diethyl 3-hydroxythiophene-2,5-dicarboxylate?
The InChIKey is BUIQVHHDUSDGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-3-14-9(12)7-5-6(11)8(16-7)10(13)15-4-2/h5,11H,3-4H2,1-2H3.
What are the key properties of diethyl 3-hydroxythiophene-2,5-dicarboxylate?
diethyl 3-hydroxythiophene-2,5-dicarboxylate has a molecular weight of 244.27 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-hydroxythiophene-2,5-dicarboxylate is sourced from PubChem (CID 4961622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).