Basic information
- Standard SMILES
Cc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(NCC(O)CO)c2c1- InChIKey
YPUUZVGSYMVJIN-UHFFFAOYSA-N- Molecular formula
- C22H25N3O3S
- Average molar mass
- 411.5 g/mol
- Monoisotopic mass
- 411.16166284
Names & identifiers
- Preferred name
- 3-{[6-Methyl-2-(1-oxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)quinolin-4-yl]amino}propane-1,2-diol
- IUPAC
- 3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1lambda4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol
Names & synonyms
SCHEMBL14691812YPUUZVGSYMVJIN-UHFFFAOYSA-N3-{[6-Methyl-2-(1-oxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)quinolin-4-yl]amino}propane-1,2-diol
Database identifiers
- PubChem CID
- 71255128
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 565
Related reactions
1 records
Compound notes
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