Basic information
- CAS
5212-03-3- Standard SMILES
Cc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3ccc(O)cc3)c2C#N)cc1- InChIKey
GCCMTLYFEGJHTM-UHFFFAOYSA-N- Molecular formula
- C22H16N4O2S
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.09939694
Names & identifiers
- Preferred name
- 2-Amino-4-(4-hydroxyphenyl)-6-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}pyridine-3,5-dicarbonitrile
- IUPAC
- 2-amino-4-(4-hydroxyphenyl)-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
Names & synonyms
CBMicro_0138285212-03-3DTXSID60416729SMSF0004513STK860453AKOS005608881CB087182-amino-4-(4-hydroxyphenyl)-6-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}pyridine-3,5-dicarbonitrileBIM-0014007.P0012-amino-4-(4-hydroxyphenyl)-6-((2-oxo-2-(p-tolyl)ethyl)thio)pyridine-3,5-dicarbonitrile2-amino-4-(4-hydroxyphenyl)-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile2-amino-4-(4-hydroxyphenyl)-6-{[2-(4-methylphenyl)-2-oxoethyl]thio}-3,5-pyridinedicarbonitrile
Show more names
2-Amino-6-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1,4-dihydropyridine-3,5-dicarbonitrile
Database identifiers
- CAS
5212-03-3- PubChem CID
- 1069268
- DTXSID
DTXSID60416729
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 667
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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