1-[6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
Basic information
- CAS
6636-77-7- Standard SMILES
CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1cccc(OC)c1OC- InChIKey
ATXHYENAQNPVGW-UHFFFAOYSA-N- Molecular formula
- C22H22N4O4S
- Average molar mass
- 438.5 g/mol
- Monoisotopic mass
- 438.13617637
Names & identifiers
- Preferred name
- 1-[6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
- IUPAC
- 1-[6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
Names & synonyms
6636-77-7AN-655/374370031-[6-(2,3-dimethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]propan-1-one1-[6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-oneOprea1_657782DTXSID00420527STK520990AKOS000354413AKOS021617268AB00113350-01SR-01000503034SR-01000503034-1
Show more names
6-(2,3-dimethoxyphenyl)-3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Database identifiers
- CAS
6636-77-7- PubChem CID
- 5494471
- DTXSID
DTXSID00420527
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 614
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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