Basic information
- CAS
380540-38-5- Standard SMILES
Cc1ccccc1-n1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CC(C)(C)OC3- InChIKey
GGLANIQVVJALTP-UHFFFAOYSA-N- Molecular formula
- C25H22Cl2N2O2S2
- Average molar mass
- 517.5 g/mol
Names & identifiers
- Preferred name
- 2-[(3,4-dichlorobenzyl)sulfanyl]-6,6-dimethyl-3-(2-methylphenyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
- IUPAC
- 5-[(3,4-dichlorophenyl)methylsulfanyl]-12,12-dimethyl-4-(2-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
- English name
- 2-[(3,4-dichlorobenzyl)sulfanyl]-6,6-dimethyl-3-(2-methylphenyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
- Molecular formula
- C25H22Cl2N2O2S2
- Molecular weight
- 517.49
Names & synonyms
2-[(3,4-dichlorobenzyl)sulfanyl]-6,6-dimethyl-3-(2-methylphenyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-oneSTK283308AKOS005427123ST51027523AJ-292/410431112-((3,4-dichlorobenzyl)thio)-6,6-dimethyl-3-(o-tolyl)-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one2-[(3,4-dichlorophenyl)methylthio]-6,6-dimethyl-3-(2-methylphenyl)-3,5,6-trihy dro-8H-pyrimidino[5',4'-5,4]thiopheno[2,3-c]pyran-4-one5-[(3,4-dichlorophenyl)methylsulfanyl]-12,12-dimethyl-4-(2-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one4H-Pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one, 2-[[(3,4-dichlorophenyl)methyl]thio]-3,5,6,8-tetrahydro-6,6-dimethyl-3-(2-methylphenyl)-
Database identifiers
- CAS
380540-38-5
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 95.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 782
Physicochemical properties
- Boiling point
- 675.4 · 675.4±65.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- pka
- -0.18 · -0.18±0.40(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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