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Basic information
- Standard SMILES
CCOC(=O)CCN(C)Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(N5CCOCC5)cc4)ccc3S(=O)(=O)CC2)cc1- InChIKey
WMEDCNMYIXFLCA-UHFFFAOYSA-N- Molecular formula
- C34H39N3O6S
- Average molar mass
- 617.8 g/mol
Names & identifiers
- Preferred name
- N-[4-[N-(2-ethoxycarbonylethyl)-N-methylaminomethyl]phenyl]-7-(4-morpholinophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide
- IUPAC
- ethyl 3-[methyl-[[4-[[7-(4-morpholin-4-ylphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carbonyl]amino]phenyl]methyl]amino]propanoate
Names & synonyms
SCHEMBL7968923WMEDCNMYIXFLCA-UHFFFAOYSA-NN-[4-[N-(2-ethoxycarbonylethyl)-N-methylaminomethyl]phenyl]-7-(4-morpholinophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide
Database identifiers
- PubChem CID
- 21995877
Properties
Computed structural propertiesFilling in
- XLogP
- 3.9
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,080
Related reactions
1 records
Compound notes
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