Basic information
- CAS
587012-18-8- Standard SMILES
CCn1c(SCc2c(Cl)cccc2Cl)nc2sc3c(c2c1=O)CCCC3- InChIKey
OQZKLTPNRQYCRM-UHFFFAOYSA-N- Molecular formula
- C19H18Cl2N2OS2
- Average molar mass
- 425.4 g/mol
- Monoisotopic mass
- 424.0237609
Names & identifiers
- Preferred name
- 2-[(2,6-Dichlorobenzyl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-D]pyrimidin-4(3H)-one
- IUPAC
- 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- English name
- SALOR-INT L413372-1EA
- Molecular formula
- C19H18Cl2N2OS2
- Molecular weight
- 425.39
Names & synonyms
587012-18-82-[(2,6-dichlorobenzyl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one2-((2,6-DICHLOROBENZYL)SULFANYL)-3-ETHYL-5,6,7,8-TETRAHYDRO(1)BENZOTHIENO(2,3-D)PYRIMIDIN-4(3H)-ONERefChem:447559638-199-72-((2,6-Dichlorobenzyl)thio)-3-ethyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-oneSTL342325AKOS002188130ST500814032-[(2,6-dichlorophenyl)methylthio]-3-ethyl-3,5,6,7,8-pentahydrobenzo[b]thiophe no[2,3-d]pyrimidin-4-oneSALOR-INT L413372-1EA[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 2-[[(2,6-dichlorophenyl)methyl]thio]-3-ethyl-5,6,7,8-tetrahydro-
Database identifiers
- CAS
587012-18-8- PubChem CID
- 1997398
- EC Number
- 638-199-7
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 86.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 566
Physicochemical properties
- Boiling point
- 602 · 602.0±65.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- -1.51 · -1.51±0.20(Predicted)
- 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
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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