2-Butenoic acid, 3-[[1,4,5,9b-tetrahydro-9b-(methylthio)-2-oxo-2H-azeto[2,1-a]isoquinolin-1-yl]amino]-, methyl ester
Basic information
- CAS
80312-04-5- Standard SMILES
COC(=O)C=C(C)NC1C(=O)N2CCc3ccccc3C12SC- InChIKey
UONFTCGDQBCBQN-UHFFFAOYSA-N- Molecular formula
- C17H20N2O3S
- Average molar mass
- 332.4 g/mol
- Monoisotopic mass
- 332.11946368
Names & identifiers
- Preferred name
- 2-Butenoic acid, 3-[[1,4,5,9b-tetrahydro-9b-(methylthio)-2-oxo-2H-azeto[2,1-a]isoquinolin-1-yl]amino]-, methyl ester
- IUPAC
- methyl 3-[(9b-methylsulfanyl-2-oxo-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-1-yl)amino]but-2-enoate
Names & synonyms
DTXSID1011061832-Butenoic acid, 3-[[1,4,5,9b-tetrahydro-9b-(methylthio)-2-oxo-2H-azeto[2,1-a]isoquinolin-1-yl]amino]-, methyl ester80312-04-5
Database identifiers
- CAS
80312-04-5- PubChem CID
- 165367185
- DTXSID
DTXSID101106183
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 83.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 536
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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