2-{[2-(4-Bromophenyl)-2-oxoethyl]sulfanyl}-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-D]pyrimidin-4(3H)-one
Basic information
- CAS
337350-71-7- Standard SMILES
COc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nc3sc4c(c3c2=O)CCCC4)cc1- InChIKey
BLPVQQPDHXSSDH-UHFFFAOYSA-N- Molecular formula
- C25H21BrN2O3S2
- Average molar mass
- 541.5 g/mol
- Monoisotopic mass
- 540.0177
Names & identifiers
- Preferred name
- 2-{[2-(4-Bromophenyl)-2-oxoethyl]sulfanyl}-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-D]pyrimidin-4(3H)-one
- IUPAC
- 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- English name
- SALOR-INT L416185-1EA
- Molecular formula
- C25H21BrN2O3S2
- Molecular weight
- 541.48
Names & synonyms
337350-71-72-{[2-(4-BROMOPHENYL)-2-OXOETHYL]SULFANYL}-3-(4-METHOXYPHENYL)-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE2-((2-(4-BROMOPHENYL)-2-OXOETHYL)SULFANYL)-3-(4-METHOXYPHENYL)-5,6,7,8-TETRAHYDRO(1)BENZOTHIENO(2,3-D)PYRIMIDIN-4(3H)-ONERefChem:447624637-536-52-((2-(4-Bromophenyl)-2-oxoethyl)thio)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-oneAKOS000510305ST502497622-[2-(4-bromophenyl)-2-oxoethylthio]-3-(4-methoxyphenyl)-3,5,6,7,8-pentahydrob enzo[b]thiopheno[2,3-d]pyrimidin-4-oneSALOR-INT L416185-1EA2-([2-(4-BROMOPHENYL)-2-OXOETHYL]SULFANYL)-3-(4-METHOXYPHENYL)-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE
Database identifiers
- CAS
337350-71-7- PubChem CID
- 3129013
- EC Number
- 637-536-5
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 765
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 413 · H413-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H413-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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