Methyl 4-cyano-5-[(4,6-diamino-2-pyridinyl)diazenyl]-3-methylthiophene-2-carboxylate
Basic information
- CAS
72121-80-3- Standard SMILES
COC(=O)c1sc(N=Nc2cc(N)cc(N)n2)c(C#N)c1C- InChIKey
TUOIRCJWDXWYKF-UHFFFAOYSA-N- Molecular formula
- C13H12N6O2S
- Average molar mass
- 316.34 g/mol
- Monoisotopic mass
- 316.07424482
Names & identifiers
- Preferred name
- Methyl 4-cyano-5-[(4,6-diamino-2-pyridinyl)diazenyl]-3-methylthiophene-2-carboxylate
- IUPAC
- methyl 4-cyano-5-[(4,6-diamino-2-pyridinyl)diazenyl]-3-methylthiophene-2-carboxylate
Names & synonyms
TUOIRCJWDXWYKF-UHFFFAOYSA-N
Database identifiers
- CAS
72121-80-3- PubChem CID
- 3085708
- DTXSID
DTXSID1072507
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 168 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 492
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Compound notes
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