diethyl 2-thieno[2,3-d]pyrimidin-4-ylpropanedioate

C13H14N2O4S — CID 104573514

IUPACdiethyl 2-thieno[2,3-d]pyrimidin-4-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ncnc2sccc12
InChIInChI=1S/C13H14N2O4S/c1-3-18-12(16)9(13(17)19-4-2)10-8-5-6-20-11(8)15-7-14-10/h5-7,9H,3-4H2,1-2H3
InChIKeyRUKVAXKMPGNQEP-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.90
Rot. Bonds5

About diethyl 2-thieno[2,3-d]pyrimidin-4-ylpropanedioate

diethyl 2-thieno[2,3-d]pyrimidin-4-ylpropanedioate (PubChem CID 104573514) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is diethyl 2-thieno[2,3-d]pyrimidin-4-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-thieno[2,3-d]pyrimidin-4-ylpropanedioate
PubChem CID104573514
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Namediethyl 2-thieno[2,3-d]pyrimidin-4-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ncnc2sccc12
InChIInChI=1S/C13H14N2O4S/c1-3-18-12(16)9(13(17)19-4-2)10-8-5-6-20-11(8)15-7-14-10/h5-7,9H,3-4H2,1-2H3
InChIKeyRUKVAXKMPGNQEP-UHFFFAOYSA-N
XLogP1.90
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-thieno[2,3-d]pyrimidin-4-ylpropanedioate?
The IUPAC name of diethyl 2-thieno[2,3-d]pyrimidin-4-ylpropanedioate (CID 104573514) is diethyl 2-thieno[2,3-d]pyrimidin-4-ylpropanedioate.
What is the SMILES notation for diethyl 2-thieno[2,3-d]pyrimidin-4-ylpropanedioate?
The canonical SMILES for diethyl 2-thieno[2,3-d]pyrimidin-4-ylpropanedioate is CCOC(=O)C(C(=O)OCC)c1ncnc2sccc12.
What is the InChIKey of diethyl 2-thieno[2,3-d]pyrimidin-4-ylpropanedioate?
The InChIKey is RUKVAXKMPGNQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-3-18-12(16)9(13(17)19-4-2)10-8-5-6-20-11(8)15-7-14-10/h5-7,9H,3-4H2,1-2H3.
What are the key properties of diethyl 2-thieno[2,3-d]pyrimidin-4-ylpropanedioate?
diethyl 2-thieno[2,3-d]pyrimidin-4-ylpropanedioate has a molecular weight of 294.33 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-thieno[2,3-d]pyrimidin-4-ylpropanedioate is sourced from PubChem (CID 104573514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).