Basic information
- Standard SMILES
CCOC(=O)N=S(C)(=O)c1cccc(COc2cc(N=CN(C)C)c(C#N)cc2OC)c1- InChIKey
IKBAHIGNYNCLMD-UHFFFAOYSA-N- Molecular formula
- C22H26N4O5S
- Average molar mass
- 458.5 g/mol
- Monoisotopic mass
- 458.16239112
Names & identifiers
- Preferred name
- N'-(2-cyano-5-{3-[(RS)-N-(ethoxycarbonyl)-S-methylsulphonimidoyl]benzyloxy}-4-methoxyphenyl)-N,N-dimethylformimidamide
- IUPAC
- ethyl N-[[3-[[4-cyano-5-(dimethylaminomethylideneamino)-2-methoxyphenoxy]methyl]phenyl]-methyl-oxo-lambda6-sulfanylidene]carbamate
Names & synonyms
SCHEMBL1706518SCHEMBL1706519IKBAHIGNYNCLMD-UHFFFAOYSA-NN'-(2-cyano-5-{3-[(RS)-N-(ethoxycarbonyl)-S-methylsulphonimidoyl]benzyloxy}-4-methoxyphenyl)-N,N-dimethylformimidamide
Database identifiers
- PubChem CID
- 57788001
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 814
Related reactions
8 records
Compound notes
Loading…