Butyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetate
Basic information
- CAS
457918-82-0- Standard SMILES
CCCCOC(=O)Cn1cnc2scc(-c3ccc(OCCC)cc3)c2c1=O- InChIKey
GUZPHYKDLBBJSY-UHFFFAOYSA-N- Molecular formula
- C21H24N2O4S
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.14567842
Names & identifiers
- Preferred name
- Butyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetate
- IUPAC
- butyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetate
- English name
- butyl (4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3(4H)-yl)acetate
- Molecular formula
- C21H24N2O4S
- Molecular weight
- 400.49
Names & synonyms
butyl (4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3(4H)-yl)acetateAKOS002241935butyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]acetateST50197111AP-906/41640948butyl 2-[4-oxo-5-(4-propoxyphenyl)-3-hydrothiopheno[2,3-d]pyrimidin-3-yl]aceta teThieno[2,3-d]pyrimidine-3(4H)-acetic acid, 4-oxo-5-(4-propoxyphenyl)-, butyl ester
Database identifiers
- CAS
457918-82-0- PubChem CID
- 1643182
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 96.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 563
Physicochemical properties
- Boiling point
- 550.5 · 550.5±60.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- -2.54 · -2.54±0.20(Predicted)
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Compound notes
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