Basic information
- Standard SMILES
COC(=O)c1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCC3(CN)COC3)c2c1- InChIKey
BKPMDENARAAHIQ-UHFFFAOYSA-N- Molecular formula
- C25H28N4O5S
- Average molar mass
- 496.6 g/mol
Names & identifiers
- Preferred name
- Methyl 4-({[3-(aminomethyl)oxetan-3-yl]methyl}amino)-2-(1,1-dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)quinoline-6-carboxylate
- IUPAC
- methyl 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinoline-6-carboxylate
Names & synonyms
SCHEMBL14691842BKPMDENARAAHIQ-UHFFFAOYSA-NMethyl 4-({[3-(aminomethyl)oxetan-3-yl]methyl}amino)-2-(1,1-dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)quinoline-6-carboxylate
Database identifiers
- PubChem CID
- 71255152
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 860
Related reactions
2 records
Compound notes
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