4-(4-Chloro-2-methyl-phenyl)-1,7-dimethyl-3-(2-pyridyl)-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine
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Basic information
- Standard SMILES
Cc1cc(Cl)ccc1C1SCC(C)Nc2c1c(-c1ccccn1)nn2C- InChIKey
DAVWSAPQXSFPQJ-UHFFFAOYSA-N- Molecular formula
- C20H21ClN4S
- Average molar mass
- 384.9 g/mol
Names & identifiers
- Preferred name
- 4-(4-Chloro-2-methyl-phenyl)-1,7-dimethyl-3-(2-pyridyl)-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine
- IUPAC
- 4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
Names & synonyms
SCHEMBL15813707DAVWSAPQXSFPQJ-UHFFFAOYSA-N4-(4-chloro-2-methyl-phenyl)-1,7-dimethyl-3-(2-pyridyl)-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine
Database identifiers
- PubChem CID
- 136348452
Properties
Computed structural propertiesFilling in
- XLogP
- 4.5
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 481
Related reactions
1 records
Compound notes
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