6-ethyl-3,6-dimethyl-2-(methylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
Basic information
- CAS
351441-24-2- Standard SMILES
CCC1(C)Cc2c(sc3nc(SC)n(C)c(=O)c23)CO1- InChIKey
OFNGOLFZVNNRCQ-UHFFFAOYSA-N- Molecular formula
- C14H18N2O2S2
- Average molar mass
- 310.4 g/mol
- Monoisotopic mass
- 310.08097017
Names & identifiers
- Preferred name
- 6-ethyl-3,6-dimethyl-2-(methylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
- IUPAC
- 12-ethyl-4,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
- English name
- 6-ethyl-3,6-dimethyl-2-(methylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
- Molecular formula
- C14H18N2O2S2
- Molecular weight
- 310.43
Names & synonyms
351441-24-26-ethyl-3,6-dimethyl-2-(methylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one6-ethyl-3,6-dimethyl-2-methylsulfanyl-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-4-oneSTK829842AKOS00054961112-Ethyl-4,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-oneST51176163AJ-292/12676551SR-01000454740SR-01000454740-112-ethyl-4,12-dimethyl-5-(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.0(2),]trideca-1(9),2(7),5-trien-3-one6-ethyl-3,6-dimethyl-2-(methylthio)-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
Show more names
4H-Pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one, 6-ethyl-3,5,6,8-tetrahydro-3,6-dimethyl-2-(methylthio)-
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 95.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 456
Physicochemical properties
- Boiling point
- 490.9 · 490.9±55.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- -0.76 · -0.76±0.40(Predicted)
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Compound notes
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