Octadecanethioic acid, S-(1-ethenyl-1H-pyrazolo(3,4-b)pyrazin-5-yl) ester
Basic information
- CAS
133280-18-9- Standard SMILES
C=Cn1ncc2nc(SC(=O)CCCCCCCCCCCCCCCCC)cnc21- InChIKey
BDNNQPDIDHYYED-UHFFFAOYSA-N- Molecular formula
- C25H40N4OS
- Average molar mass
- 444.7 g/mol
- Monoisotopic mass
- 444.29228309
Names & identifiers
- Preferred name
- Octadecanethioic acid, S-(1-ethenyl-1H-pyrazolo(3,4-b)pyrazin-5-yl) ester
- IUPAC
- S-(1-ethenylpyrazolo[3,4-b]pyrazin-5-yl) octadecanethioate
Names & synonyms
S-(1-Ethenyl-1H-pyrazolo(3,4-b)pyrazin-5-yl) octadecanethioateOctadecanethioic acid, S-(1-ethenyl-1H-pyrazolo(3,4-b)pyrazin-5-yl) ester133280-18-9DTXSID10158046S-(1-Ethenyl-1H-pyrazolo[3,4-b]pyrazin-5-yl) octadecanethioateRefChem:366689DTXCID0080537
Database identifiers
- CAS
133280-18-9- PubChem CID
- 3077014
- DTXSID
DTXSID10158046
Properties
Computed structural properties
- XLogP
- 9.5
- Topological polar surface area
- 86 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 19
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 490
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Compound notes
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