Basic information
- Standard SMILES
COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nncn3C)C(=O)O2)cc1Cl- InChIKey
FAQUYEMCGKRNGQ-UHFFFAOYSA-N- Molecular formula
- C22H26ClN3O4S
- Average molar mass
- 464 g/mol
- Monoisotopic mass
- 463.1332552
Names & identifiers
- Preferred name
- 2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
- IUPAC
- 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
Names & synonyms
SCHEMBL3988977FAQUYEMCGKRNGQ-UHFFFAOYSA-N2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-4-hydroxy-3-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-5,6-dihydro-2H-pyran-2-one
Database identifiers
- PubChem CID
- 54697169
- ChEMBL
CHEMBL215007
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 690
Related reactions
4 records
Compound notes
Loading…