Basic information
- CAS
33286-23-6- Standard SMILES
CN(C)CCN1C(=O)C(O)C(c2ccc(O)cc2)Sc2ccccc21- InChIKey
QYKYTLTVPBXRNC-UHFFFAOYSA-N- Molecular formula
- C19H22N2O3S
- Average molar mass
- 358.5 g/mol
- Monoisotopic mass
- 358.13511374
Names & identifiers
- Preferred name
- 5-[2-(Dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(4-hydroxyphenyl)-1,5-benzothiazepin-4(5H)-one
- IUPAC
- 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
Names & synonyms
33286-23-65-[2-(Dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(4-hydroxyphenyl)-1,5-benzothiazepin-4(5H)-one5-(2-(Dimethylamino)ethyl)-2,3-dihydro-3-hydroxy-2-(4-hydroxyphenyl)-1,5-benzothiazepin-4(5H)-oneRefChem:2993655-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5h)-one5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-oneCHEMBL109401SCHEMBL5812395DTXSID80276923DTXSID401115561
Database identifiers
- CAS
33286-23-6、84903-82-2- PubChem CID
- 218445
- DTXSID
DTXSID401115561- ChEMBL
CHEMBL109401- Nikkaji
- J331.334D
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 89.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 454
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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