Basic information
- Standard SMILES
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc5nsnc5c4)CC3)nc21- InChIKey
TXKCPYNQAWJPHH-UHFFFAOYSA-N- Molecular formula
- C21H20N8O3S2
- Average molar mass
- 496.6 g/mol
Names & identifiers
- Preferred name
- 2-(4-{[(3-Benzothiadiazolphenyl)amino]carbonothioyl}-1-piperazinyl)-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic Acid
- IUPAC
- 2-[4-(2,1,3-benzothiadiazol-5-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
Names & synonyms
CHEMBL5857432-(4-{[(3-Benzothiadiazolphenyl)amino]carbonothioyl}-1-piperazinyl)-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic AcidTXKCPYNQAWJPHH-UHFFFAOYSA-NBDBM50300217
Database identifiers
- PubChem CID
- 45484169
- ChEMBL
CHEMBL585743
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 188 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 4
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 852
Related reactions
1 records
Compound notes
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