Basic information
- Standard SMILES
CC(=O)CCC(=S)N1C(=O)c2ccccc2CC1C(=O)O- InChIKey
RZBLVKAMPIZGOC-UHFFFAOYSA-N- Molecular formula
- C15H15NO4S
- Average molar mass
- 305.4 g/mol
Names & identifiers
- Preferred name
- 2-(3-Acetylthiopropionyl)-1-oxo-1,2,3,4-tetrahydro-3-isoquinoline carboxylic acid
- IUPAC
- 1-oxo-2-(4-oxopentanethioyl)-3,4-dihydroisoquinoline-3-carboxylic acid
Names & synonyms
SCHEMBL11013945RZBLVKAMPIZGOC-UHFFFAOYSA-N2-(3-acetylthiopropionyl)-1-oxo-1,2,3,4-tetrahydro- 3-isoquinoline carboxylic acid
Database identifiers
- PubChem CID
- 20269554
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 476
Related reactions
2 records
Compound notes
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