[1]Benzothiepino[5,4-b]pyridine-3-carbonitrile, 2-amino-5,6-dihydro-4-(4-methylphenyl)-, 7,7-dioxide
Basic information
- CAS
286412-17-7- Standard SMILES
Cc1ccc(-c2c(C#N)c(N)nc3c2CCS(=O)(=O)c2ccccc2-3)cc1- InChIKey
PLAPUURTMRPLSM-UHFFFAOYSA-N- Molecular formula
- C21H17N3O2S
- Average molar mass
- 375.4 g/mol
- Monoisotopic mass
- 375.10414797
Names & identifiers
- Preferred name
- [1]Benzothiepino[5,4-b]pyridine-3-carbonitrile, 2-amino-5,6-dihydro-4-(4-methylphenyl)-, 7,7-dioxide
- IUPAC
- 2-amino-4-(4-methylphenyl)-7,7-dioxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carbonitrile
Names & synonyms
NSC691574[1]Benzothiepino[5,4-b]pyridine-3-carbonitrile, 2-amino-5,6-dihydro-4-(4-methylphenyl)-, 7,7-dioxideCHEMBL1977656DTXSID101113966NSC-691574286412-17-7NCI60_0328672-amino-7,7-dioxo-4-(p-tolyl)-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carbonitrile2-Amino-4-(4-methylphenyl)-7,7-dioxo-6,7-dihydro-5H-7lambda~6~-[1]benzothiepino[5,4-b]pyridine-3-carbonitrile
Database identifiers
- CAS
286412-17-7- PubChem CID
- 391893
- DTXSID
DTXSID101113966- ChEMBL
CHEMBL1977656
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 686
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…