Basic information
- CAS
78583-97-8- Standard SMILES
CCc1c(C#N)c(N)c2c(N)c(C(=O)c3ccccc3)sc2c1C- InChIKey
XGIQOFGDZPLEFI-UHFFFAOYSA-N- Molecular formula
- C19H17N3OS
- Average molar mass
- 335.4 g/mol
- Monoisotopic mass
- 335.10923335
Names & identifiers
- Preferred name
- 3,4-Diamino-2-benzoyl-6-ethyl-7-methyl-1-benzothiophene-5-carbonitrile
- IUPAC
- 3,4-diamino-2-benzoyl-6-ethyl-7-methyl-1-benzothiophene-5-carbonitrile
Names & synonyms
NSC-35828978583-97-8NSC3582893,4-diamino-2-benzoyl-6-ethyl-7-methyl-1-benzothiophene-5-carbonitrileCHEMBL564890DTXSID40320350
Database identifiers
- CAS
78583-97-8- PubChem CID
- 337963
- DTXSID
DTXSID40320350- ChEMBL
CHEMBL564890
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 524
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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