Basic information
- Standard SMILES
CC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1Cl- InChIKey
NELYBXMASBDRGV-UHFFFAOYSA-N- Molecular formula
- C29H32Cl2N2O4S
- Average molar mass
- 575.5 g/mol
Names & identifiers
- Preferred name
- 6-[2-(3-chloro-4-isopropoxyphenyl)ethyl]-3-[(5-chloro-1-methyl-1H-benzimidazol-2-yl)thio]-6-cyclopentyl-4-hydroxy-5,6-dihydro-2H-pyran-2-one
- IUPAC
- 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
Names & synonyms
SCHEMBL3986455NELYBXMASBDRGV-UHFFFAOYSA-N6-[2-(3-chloro-4-isopropoxyphenyl)ethyl]-3-[(5-chloro-1-methyl-1H-benzimidazol-2-yl)thio]-6-cyclopentyl-4-hydroxy-5,6-dihydro-2H-pyran-2-one
Database identifiers
- PubChem CID
- 68865697
Properties
Computed structural properties
- XLogP
- 8.2
- Topological polar surface area
- 98.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 885
Related reactions
2 records
Compound notes
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