Basic information
- Standard SMILES
CCOC(=O)Cc1nc(Cl)c2c3c(sc2n1)CCCCC3- InChIKey
LLARUVKWZSSXLQ-UHFFFAOYSA-N- Molecular formula
- C15H17ClN2O2S
- Average molar mass
- 324.8 g/mol
Names & identifiers
- Preferred name
- (4-chloro-6,7,8,9-tetrahydro-5H-10-thia-1,3-diaza-benz[a]azulen-2-yl)-acetic acid ethyl ester
- IUPAC
- ethyl 2-(3-chloro-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)acetate
Names & synonyms
SCHEMBL15148008LLARUVKWZSSXLQ-UHFFFAOYSA-N(4-chloro-6,7,8,9-tetrahydro-5H-10-thia-1,3-diaza-benz[a]azulen-2-yl)-acetic acid ethyl ester
Database identifiers
- PubChem CID
- 89719628
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 80.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 385
Related reactions
2 records
Compound notes
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