Basic information
- CAS
744953-91-1- Standard SMILES
COc1ccc2c(c1)SCC(c1ccccc1)C2(O)c1ccc(OCCN2CCCC2)cc1- InChIKey
WYFLTFQHHHFXHZ-UHFFFAOYSA-N- Molecular formula
- C28H31NO3S
- Average molar mass
- 461.6 g/mol
- Monoisotopic mass
- 461.20246502
Names & identifiers
- Preferred name
- 7-Methoxy-3-phenyl-4-(4-(2-pyrrolidin-1-ylethoxy)phenyl)-2,3-dihydrothiochromen-4-ol
- IUPAC
- 7-methoxy-3-phenyl-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydrothiochromen-4-ol
Names & synonyms
MGW8PWG95LUNII-MGW8PWG95L7-Methoxy-3-phenyl-4-(4-(2-pyrrolidin-1-ylethoxy)phenyl)-2,3-dihydrothiochromen-4-ol744953-91-12H-1-Benzothiopyran-4-ol, 3,4-dihydro-7-methoxy-3-phenyl-4-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-3,4-Dihydro-7-methoxy-3-phenyl-4-hydroxy-4-(p-(2-(1-pyrrolidyl)ethoxy)phenyl)-2H-1-benzothiapyran
Database identifiers
- CAS
744953-91-1- PubChem CID
- 28121
- UNII
- MGW8PWG95L
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 600
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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