(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate

C16H12N2O5S — CID 135690708

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate
SMILESO=Cc1ccc(OCC(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H12N2O5S/c19-7-10-1-3-11(4-2-10)22-9-14(20)23-8-13-17-12-5-6-24-15(12)16(21)18-13/h1-7H,8-9H2,(H,17,18,21)
InChIKeyQGOIVXIVFXMAKV-UHFFFAOYSA-N
MW344.35 g/mol
LogP1.92
Rot. Bonds6

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate (PubChem CID 135690708) has the molecular formula C16H12N2O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate
PubChem CID135690708
Molecular FormulaC16H12N2O5S
Molecular Weight344.35 g/mol
Exact Mass344.05
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate
SMILESO=Cc1ccc(OCC(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H12N2O5S/c19-7-10-1-3-11(4-2-10)22-9-14(20)23-8-13-17-12-5-6-24-15(12)16(21)18-13/h1-7H,8-9H2,(H,17,18,21)
InChIKeyQGOIVXIVFXMAKV-UHFFFAOYSA-N
XLogP1.92
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate (CID 135690708) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate is O=Cc1ccc(OCC(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate?
The InChIKey is QGOIVXIVFXMAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5S/c19-7-10-1-3-11(4-2-10)22-9-14(20)23-8-13-17-12-5-6-24-15(12)16(21)18-13/h1-7H,8-9H2,(H,17,18,21).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate has a molecular weight of 344.35 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate is sourced from PubChem (CID 135690708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).