Basic information
- Standard SMILES
CN(C)C=C1CCc2sc(C(=O)OC(C)(C)C)cc2C1=O- InChIKey
GVRBLYRSRDIZFA-UHFFFAOYSA-N- Molecular formula
- C16H21NO3S
- Average molar mass
- 307.4 g/mol
- Monoisotopic mass
- 307.12421471
Names & identifiers
- Preferred name
- 5-Dimethylaminomethylene-4-oxo-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylic acid tert-butyl ester
- IUPAC
- tert-butyl 5-(dimethylaminomethylidene)-4-oxo-6,7-dihydro-1-benzothiophene-2-carboxylate
Names & synonyms
SCHEMBL2435288GVRBLYRSRDIZFA-UHFFFAOYSA-N5-Dimethylaminomethylene-4-oxo-4,5,6,7-tetrahydro-benzo[b]thiophene-2-carboxylic acid tert-butyl ester5-Dimethylaminomethylene-4-oxo-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylic acid tert-butyl ester
Database identifiers
- PubChem CID
- 67406494
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 74.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 465
Related reactions
6 records
Compound notes
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