Basic information
- CAS
34289-02-6- Standard SMILES
COc1ccc2c(c1)CSC(c1ccccc1)C2(O)c1ccc(OCC[NH+]2CCCC2)cc1.[Cl-]- InChIKey
GFDYUEGJIZAHKJ-UHFFFAOYSA-N- Molecular formula
- C28H32ClNO3S
- Average molar mass
- 498.1 g/mol
- Monoisotopic mass
- 497.1791428
Names & identifiers
- Preferred name
- 3,4-Dihydro-7-methoxy-3-phenyl-4-hydroxy-4-(p-(2-(1-pyrrolidyl)ethoxy)phenyl)-1H-2-benzothiapyran hydrochloride
- IUPAC
- 7-methoxy-3-phenyl-4-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-1,3-dihydroisothiochromen-4-ol chloride
Names & synonyms
34289-02-63,4-Dihydro-7-methoxy-3-phenyl-4-hydroxy-4-(p-(2-(1-pyrrolidyl)ethoxy)phenyl)-1H-2-benzothiapyran hydrochloride84H9E7C92A1H-2-Benzothiopyran-4-ol, 3,4-dihydro-7-methoxy-3-phenyl-4-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, hydrochlorideUNII-84H9E7C92AQ272695271H-2-BENZOTHIOPYRAN-4-OL, 3,4-DIHYDRO-7-METHOXY-3-PHENYL-4-(4-(2-(1-PYRROLIDINYL)ETHOXY)PHENYL)-, HYDROCHLORIDE (1:1)
Database identifiers
- CAS
34289-02-6- PubChem CID
- 36738
- UNII
- 84H9E7C92A
Properties
Computed structural properties
- Topological polar surface area
- 68.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 600
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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