2-benzyl-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
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Basic information
- CAS
331837-50-4- Standard SMILES
CC1(C)Cc2c(sc3[nH]c(Cc4ccccc4)nc(=O)c23)CO1- InChIKey
RZBXLSQASOXXLR-UHFFFAOYSA-N- Molecular formula
- C18H18N2O2S
- Average molar mass
- 326.4 g/mol
- Monoisotopic mass
- 326.10889899
Names & identifiers
- Preferred name
- 2-benzyl-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
- IUPAC
- 5-benzyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
- English name
- 2-benzyl-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
- Molecular formula
- C18H18N2O2S
- Molecular weight
- 326.41
Names & synonyms
2-benzyl-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one331837-50-42-benzyl-6,6-dimethyl-5,8-dihydro-3H-pyrano[2,3]thieno[2,4-d]pyrimidin-4-oneOprea1_143430Oprea1_667590STK831184AKOS0056139735-benzyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-oneAE-848/111055402-benzyl-6,6-dimethyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one4H-Pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one, 1,5,6,8-tetrahydro-6,6-dimethyl-2-(phenylmethyl)-
Database identifiers
- CAS
331837-50-4- PubChem CID
- 799671
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 513
Physicochemical properties
- Boiling point
- 541.9 · 541.9±60.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 1.93 · 1.93±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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