Basic information
- CAS
91663-66-0- Standard SMILES
COCCCN1CCN(c2nnc3n2-c2sc(Br)cc2C(c2ccccc2Cl)=NC3)CC1- InChIKey
DNGSMWKVABJHOC-UHFFFAOYSA-N- Molecular formula
- C22H24BrClN6OS
- Average molar mass
- 535.9 g/mol
Names & identifiers
- Preferred name
- CID 1716299
- IUPAC
- 4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
- English name
- 3-{4-[2-bromo-4-(2-chlorophenyl)-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-9-yl]-1-piperazinyl}propyl methyl ether
- Molecular formula
- C22H24BrClN6OS
- Molecular weight
- 535.88756
Names & synonyms
3-{4-[2-bromo-4-(2-chlorophenyl)-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-9-yl]-1-piperazinyl}propyl methyl etherAE-641/30154054CHEMBL1623438AKOS0050659884-Bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
Database identifiers
- CAS
91663-66-0- ChEMBL
CHEMBL1623438
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 668
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…