Basic information
- Standard SMILES
CCOC(=O)C(=CC=C(C(=O)OCC)N(C)C)SCc1ccc(-c2ccccc2)cc1- InChIKey
GPGIHZKJHMJGDO-UHFFFAOYSA-N- Molecular formula
- C25H29NO4S
- Average molar mass
- 439.6 g/mol
- Monoisotopic mass
- 439.18172958
Names & identifiers
- Preferred name
- Diethyl 2-dimethylamino-5-(4-phenylbenzylthio)-2,4-hexadienedioate
- IUPAC
- diethyl 2-(dimethylamino)-5-[(4-phenylphenyl)methylsulfanyl]hexa-2,4-dienedioate
Names & synonyms
SCHEMBL10419370GPGIHZKJHMJGDO-UHFFFAOYSA-Ndiethyl 2-dimethylamino-5-(4-phenylbenzylthio)-2,4-hexadienedioate
Database identifiers
- PubChem CID
- 53850243
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 81.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 629
Related reactions
3 records
Compound notes
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