3-((3R)-4-{2-[(1S)-6-Bromo-3,4-dihydro-1H-2-benzopyran-1-yl]ethyl}-3-methylpiperazinyl)-1-benzothiophene-6-carbonitrile
Basic information
- Standard SMILES
C[C@@H]1CN(c2csc3cc(C#N)ccc23)CCN1CC[C@@H]1OCCc2cc(Br)ccc21- InChIKey
QOPWLWOQSIRTBL-OSPHWJPCSA-N- Molecular formula
- C25H26BrN3OS
- Average molar mass
- 496.5 g/mol
Names & identifiers
- Preferred name
- 3-((3R)-4-{2-[(1S)-6-Bromo-3,4-dihydro-1H-2-benzopyran-1-yl]ethyl}-3-methylpiperazinyl)-1-benzothiophene-6-carbonitrile
- IUPAC
- 3-[(3R)-4-[2-[(1S)-6-bromo-3,4-dihydro-1H-isochromen-1-yl]ethyl]-3-methylpiperazin-1-yl]-1-benzothiophene-6-carbonitrile
Names & synonyms
SCHEMBL5090873QOPWLWOQSIRTBL-OSPHWJPCSA-N3-((3R)-4-{2-[(1S)-6-Bromo-3,4-dihydro-1H-2-benzopyran-1-yl]ethyl}-3-methylpiperazinyl)-1-benzothiophene-6-carbonitrile
Database identifiers
- PubChem CID
- 69307367
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 670
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Related reactions
2 records
Compound notes
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