Basic information
- Standard SMILES
COc1ccc2nccc(C(=O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1- InChIKey
USRVSMRZTNGBJX-UTKZUKDTSA-N- Molecular formula
- C25H28N2O4S2
- Average molar mass
- 484.6 g/mol
- Monoisotopic mass
- 484.14904973
Names & identifiers
- Preferred name
- (3R,4R)-4-[3-oxo-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-thienylsulfanyl)ethyl]piperidine-3-carboxylic acid
- IUPAC
- (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
Names & synonyms
SCHEMBL5185344USRVSMRZTNGBJX-UTKZUKDTSA-N(3R,4R)-4-[3-oxo-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-thienylsulfanyl)ethyl]piperidine-3-carboxylic acid
Database identifiers
- PubChem CID
- 69345736
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 666
Related reactions
1 records
Compound notes
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