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N-(4-(Acetylamino)phenyl)-2-((3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydro(1)benzothieno(2,3-D)pyrimidin-2-YL)sulfanyl)acetamide

HCID 5157464
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Basic information

CAS
618880-51-6
Standard SMILES
CC(=O)Nc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Br)cc2)CCCC4)cc1
InChIKey
XGMGSORGJIRZSF-UHFFFAOYSA-N
Molecular formula
C26H23BrN4O3S2
Average molar mass
583.5 g/mol
Monoisotopic mass
582.0395

Names & identifiers

Preferred name
N-(4-(Acetylamino)phenyl)-2-((3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydro(1)benzothieno(2,3-D)pyrimidin-2-YL)sulfanyl)acetamide
IUPAC
N-(4-acetamidophenyl)-2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

Names & synonyms

618880-51-6N-[4-(acetylamino)phenyl]-2-{[3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamideN-(4-(Acetylamino)phenyl)-2-((3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydro(1)benzothieno(2,3-D)pyrimidin-2-YL)sulfanyl)acetamideRefChem:826957637-512-4AKOS024319720N-(4-Acetamidophenyl)-2-((3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetamideST50419622N-[4-(acetylamino)phenyl]-2-[3-(4-bromophenyl)-4-oxo(3,5,6,7,8-pentahydrobenzo [b]thiopheno[2,3-d]pyrimidin-2-ylthio)]acetamide

Database identifiers

CAS
618880-51-6
PubChem CID
5157464
EC Number
637-512-4

Properties

Computed structural properties

XLogP
5.4
Topological polar surface area
144 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
6
Rotatable bonds
6
Heavy atoms
36
Formal charge
0
Complexity
873

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 · 4 items

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%)

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