Basic information
- CAS
613228-42-5- Standard SMILES
COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CCCC3- InChIKey
GQPLDBPXJFSRBE-UHFFFAOYSA-N- Molecular formula
- C19H17BrN2O3S2
- Average molar mass
- 465.4 g/mol
- Monoisotopic mass
- 463.9864
Names & identifiers
- Preferred name
- Methyl 2-{[4-(4-bromophenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetate
- IUPAC
- methyl 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
- English name
- methyl 2-((3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetate
- Molecular formula
- C19H17BrN2O3S2
- Molecular weight
- 465.38
Names & synonyms
613228-42-5Methyl 2-{[4-(4-bromophenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetatemethyl 2-((4-(4-bromophenyl)-3-oxo-8-thia-4,6-diazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-5-yl)sulfanyl)acetateRefChem:813078107-500-9methyl {[3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetatemethyl 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetatemethyl 2-{[4-(4-bromophenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetateMETHYL 2-((3-(4-BROMOPHENYL)-4-OXO-3,4,5,6,7,8-HEXAHYDROBENZO[4,5]THIENO[2,3-D]PYRIMIDIN-2-YL)THIO)ACETATEmethyl 2-[3-(4-bromophenyl)-4-oxo-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d] pyrimidin-2-ylthio]acetateNZA22842SBB040960
Show more names
Acetic acid, 2-[[3-(4-bromophenyl)-3,4,5,6,7,8-hexahydro-4-oxo[1]benzothieno[2,3-d]pyrimidin-2-yl]thio]-, methyl ester
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 624
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Suppliers1 total
常州合晶化工有限公司85528066 13775048983 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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