Basic information
- CAS
748155-00-2- Standard SMILES
COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=C(O)CC(O)(CC(=O)O)C(=O)O- InChIKey
AZDKQVCBSXRXPC-RSAXXLAASA-N- Molecular formula
- C22H24ClNO9S
- Average molar mass
- 513.9 g/mol
- Monoisotopic mass
- 513.0860302
Names & identifiers
- Preferred name
- 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
- IUPAC
- 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
Names & synonyms
SCHEMBL6207822
Database identifiers
- CAS
748155-00-2- PubChem CID
- 42602012
Properties
Computed structural properties
- Topological polar surface area
- 190 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 609
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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