Basic information
- Standard SMILES
CCOC(=O)C1(N)N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21- InChIKey
ARHGLGQJAYACHS-UHFFFAOYSA-N- Molecular formula
- C20H20ClN5O2S
- Average molar mass
- 429.9 g/mol
- Monoisotopic mass
- 429.1026238
Names & identifiers
- Preferred name
- Ethyl (6-amino-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-carboxylate
- IUPAC
- ethyl 9-amino-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate
Names & synonyms
SCHEMBL30188519ARHGLGQJAYACHS-UHFFFAOYSA-NEthyl (6-amino-4-(4-chlorophenyl)-2,3,9-trimethyl-6H- thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)- carboxylate
Database identifiers
- PubChem CID
- 86752138
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 673
Related reactions
1 records
Compound notes
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