Basic information
- Standard SMILES
CCSc1ccc2c(n1)N1[C@H](C2)CN(C(=O)OC(C)(C)C)C[C@H]1C- InChIKey
ZRSPVJCOIUEPPR-TZMCWYRMSA-N- Molecular formula
- C18H27N3O2S
- Average molar mass
- 349.5 g/mol
Names & identifiers
- Preferred name
- (4R,9aR)-6-Ethylsulfanyl-4-methyl-3,4,9,9a-tetrahydro-1H-2,4a,5-triaza-fluorene-2-carboxylic acid tert-butyl ester
- IUPAC
- tert-butyl (9R,13R)-4-ethylsulfanyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
Names & synonyms
SCHEMBL5222363ZRSPVJCOIUEPPR-TZMCWYRMSA-N(4R,9aR)-6-Ethylsulfanyl-4-methyl-3,4,9,9a-tetrahydro-1H-2,4a,5-triaza-fluorene-2-carboxylic acid tert-butyl ester
Database identifiers
- PubChem CID
- 69359585
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 71 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 468
Related reactions
2 records
Compound notes
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