3-(4-Bromophenyl)-2-{[3-(trifluoromethyl)benzyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-D]pyrimidin-4(3H)-one
Basic information
- CAS
738622-91-8- Standard SMILES
O=c1c2c3c(sc2nc(SCc2cccc(C(F)(F)F)c2)n1-c1ccc(Br)cc1)CCCC3- InChIKey
APZHOPPULOZTTM-UHFFFAOYSA-N- Molecular formula
- C24H18BrF3N2OS2
- Average molar mass
- 551.4 g/mol
- Monoisotopic mass
- 549.9996
Names & identifiers
- Preferred name
- 3-(4-Bromophenyl)-2-{[3-(trifluoromethyl)benzyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-D]pyrimidin-4(3H)-one
- IUPAC
- 3-(4-bromophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- English name
- 3-(4-Bromophenyl)-2-{[3-(trifluoromethyl)benzyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
- Molecular formula
- C24H18BrF3N2OS2
- Molecular weight
- 551.44
Names & synonyms
AKOS002190834ST500854383-(4-BROMOPHENYL)-2-{[3-(TRIFLUOROMETHYL)BENZYL]SULFANYL}-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE3-(4-bromophenyl)-2-{[3-(trifluoromethyl)phenyl]methylthio}-3,5,6,7,8-pentahyd robenzo[b]thiopheno[2,3-d]pyrimidin-4-one[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 3-(4-bromophenyl)-5,6,7,8-tetrahydro-2-[[[3-(trifluoromethyl)phenyl]methyl]thio]-
Database identifiers
- CAS
738622-91-8- PubChem CID
- 3323142
- EC Number
- 142-561-5
Properties
Computed structural properties
- XLogP
- 7.7
- Topological polar surface area
- 86.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 758
Physicochemical properties
- Boiling point
- 652.602 · 652.602±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.601 · 1.601±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -1.676 · -1.676±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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