2-((2-Fluorobenzyl)sulfanyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one
Basic information
- CAS
477331-62-7- Standard SMILES
COc1ccc(-n2c(SCc3ccccc3F)nc3sc4c(c3c2=O)CCCC4)cc1- InChIKey
XQXUZKDTPODPHU-UHFFFAOYSA-N- Molecular formula
- C24H21FN2O2S2
- Average molar mass
- 452.6 g/mol
- Monoisotopic mass
- 452.10284843
Names & identifiers
- Preferred name
- 2-((2-Fluorobenzyl)sulfanyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one
- IUPAC
- 2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- English name
- SALOR-INT L245194-1EA
- Molecular formula
- C24H21FN2O2S2
- Molecular weight
- 452.56
Names & synonyms
477331-62-72-[(2-fluorobenzyl)sulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one2-((2-Fluorobenzyl)sulfanyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-oneRefChem:447756650-714-72-((2-Fluorobenzyl)thio)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-oneSTK030526AKOS002839078SALOR-INT L245194-1EA[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 2-[[(2-fluorophenyl)methyl]thio]-5,6,7,8-tetrahydro-3-(4-methoxyphenyl)-
Database identifiers
- CAS
477331-62-7- PubChem CID
- 2060041
- EC Number
- 650-714-7
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 95.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 684
Physicochemical properties
- Hazard statements
- 413 · H413
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Safety data
- Hazard statements
- H413
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…