2-(allylsulfanyl)-6,6-dimethyl-3-phenyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
Basic information
- CAS
351007-43-7- Standard SMILES
C=CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)OC3- InChIKey
MXMBOYJHGTZZAB-UHFFFAOYSA-N- Molecular formula
- C20H20N2O2S2
- Average molar mass
- 384.5 g/mol
- Monoisotopic mass
- 384.09662023
Names & identifiers
- Preferred name
- 2-(allylsulfanyl)-6,6-dimethyl-3-phenyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
- IUPAC
- 12,12-dimethyl-4-phenyl-5-prop-2-enylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
- English name
- 2-(allylsulfanyl)-6,6-dimethyl-3-phenyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
- Molecular formula
- C20H20N2O2S2
- Molecular weight
- 384.52
Names & synonyms
351007-43-712,12-Dimethyl-4-phenyl-5-prop-2-enylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one2-(allylsulfanyl)-6,6-dimethyl-3-phenyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one6,6-dimethyl-3-phenyl-2-prop-2-enylsulfanyl-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-4-oneSTK831113AKOS000549280ST45146088AK-968/371711122-(allylthio)-6,6-dimethyl-3-phenyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one6,6-dimethyl-3-phenyl-2-(prop-2-en-1-ylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one6,6-dimethyl-3-phenyl-2-[(prop-2-en-1-yl)sulfanyl]-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one4H-Pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one, 3,5,6,8-tetrahydro-6,6-dimethyl-3-phenyl-2-(2-propen-1-ylthio)-
Database identifiers
- CAS
351007-43-7- PubChem CID
- 1751847
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 95.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 601
Physicochemical properties
- Boiling point
- 560.7 · 560.7±60.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- -0.84 · -0.84±0.40(Predicted)
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