Basic information
- Standard SMILES
COC(=O)c1c(NC(CO)CCSC)cc(C)nc1Oc1c(C)cc(Cl)cc1C- InChIKey
XHYXEZIBDVZCLP-UHFFFAOYSA-N- Molecular formula
- C21H27ClN2O4S
- Average molar mass
- 439 g/mol
- Monoisotopic mass
- 438.1380062
Names & identifiers
- Preferred name
- 2-(4-Chloro-2,6-dimethyl-phenoxy)-4-(1-hydroxymethyl-3-methylsulfanyl-propylamino)-6-methyl-nicotinic acid methyl ester
- IUPAC
- methyl 2-(4-chloro-2,6-dimethylphenoxy)-4-[(1-hydroxy-4-methylsulfanylbutan-2-yl)amino]-6-methylpyridine-3-carboxylate
Names & synonyms
SCHEMBL5845419XHYXEZIBDVZCLP-UHFFFAOYSA-N2-(4-Chloro-2,6-dimethyl-phenoxy)-4-(1-hydroxymethyl-3-methylsulfanyl-propylamino)-6-methyl-nicotinic acid methyl ester
Database identifiers
- PubChem CID
- 69587900
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 503
Related reactions
2 records
Compound notes
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