N-(4-Chlorophenyl)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-D]pyrimidin-2-YL]sulfanyl}acetamide
Basic information
- CAS
618431-94-0- Standard SMILES
COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCCC4)cc1- InChIKey
PGMGNDULCJXGEE-UHFFFAOYSA-N- Molecular formula
- C25H22ClN3O3S2
- Average molar mass
- 512 g/mol
- Monoisotopic mass
- 511.0791116
Names & identifiers
- Preferred name
- N-(4-Chlorophenyl)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-D]pyrimidin-2-YL]sulfanyl}acetamide
- IUPAC
- N-(4-chlorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
Names & synonyms
618431-94-0N-(4-chlorophenyl)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamideN-(4-CHLOROPHENYL)-2-((3-(4-METHOXYPHENYL)-4-OXO-3,4,5,6,7,8-HEXAHYDRO(1)BENZOTHIENO(2,3-D)PYRIMIDIN-2-YL)SULFANYL)ACETAMIDERefChem:827436637-559-0N-(4-Chlorophenyl)-2-((3-(4-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetamideSTK699353AKOS002838921ST50419688N-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-4-oxo(3,5,6,7,8-pentahydrobenzo[b]th iopheno[2,3-d]pyrimidin-2-ylthio)]acetamide
Database identifiers
- CAS
618431-94-0- PubChem CID
- 3679892
- EC Number
- 637-559-0
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 783
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
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P351+P338, P337+P317, 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. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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