Basic information
- CAS
74333-00-9- Standard SMILES
O=c1c2ccccc2nc(SCc2ccccc2Cl)n1-c1ccccc1- InChIKey
ATPNPKOBNFZXNE-UHFFFAOYSA-N- Molecular formula
- C21H15ClN2OS
- Average molar mass
- 378.9 g/mol
- Monoisotopic mass
- 378.059362
Names & identifiers
- Preferred name
- 4(3H)-Quinazolinone, 2-(o-chlorobenzylthio)-3-phenyl-
- IUPAC
- 2-[(2-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
- English name
- 2-[(2-Chlorobenzyl)thio]-3-phenylquinazolin-4(3H)-one
- Molecular formula
- C21H15ClN2OS
- Molecular weight
- 378.87
Names & synonyms
4(3H)-Quinazolinone, 2-(o-chlorobenzylthio)-3-phenyl-74333-00-92-(o-Chlorobenzylthio)-3-phenyl-4(3H)quinazolinoneDTXSID90225346RefChem:283839DTXCID901478372-[(2-Chlorobenzyl)thio]-3-phenylquinazolin-4(3H)-oneAKOS003674423ST0343922-[(2-chlorophenyl)methylthio]-3-phenyl-3-hydroquinazolin-4-one2-{[(2-Chlorophenyl)methyl]sulfanyl}-3-phenylquinazolin-4(3H)-one4(3H)-Quinazolinone, 2-[[(2-chlorophenyl)methyl]thio]-3-phenyl-
Database identifiers
- CAS
74333-00-9- PubChem CID
- 63281
- DTXSID
DTXSID90225346- Nikkaji
- J73.054H
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 58 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 534
Physicochemical properties
- Boiling point
- 548.9 · 548.9±52.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- -0.72 · -0.72±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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