Basic information
- Standard SMILES
COc1ccc(-c2n[nH]c3c2Cc2sc(-c4cccc(N)c4)cc2-3)cc1- InChIKey
QDVORWCUDJSEJR-UHFFFAOYSA-N- Molecular formula
- C21H17N3OS
- Average molar mass
- 359.4 g/mol
- Monoisotopic mass
- 359.10923335
Names & identifiers
- Preferred name
- 3-[6-(4-Methoxy-phenyl)-4,7-dihydro-1-thia-4,5-diaza-cyclopenta[a]pentalen-2-yl]-phenylamine
- IUPAC
- 3-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]aniline
Names & synonyms
SCHEMBL15312185QDVORWCUDJSEJR-UHFFFAOYSA-N3-[6-(4-Methoxy-phenyl)-4,7-dihydro-1-thia-4,5-diaza-cyclopenta[a]pentalen-2-yl]-phenylamine
Database identifiers
- PubChem CID
- 71815307
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 92.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 498
Related reactions
1 records
Compound notes
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