6,7-dimethoxy-3-(2-thienylmethyl)-2-{[4-(trifluoromethyl)benzyl]sulfanyl}-4(3H)-quinazolinimine
Basic information
- CAS
691858-13-6- Standard SMILES
COc1cc2nc(SCc3ccc(C(F)(F)F)cc3)n(Cc3cccs3)c(=N)c2cc1OC- InChIKey
RVEWVMMOQUGQFI-UHFFFAOYSA-N- Molecular formula
- C23H20F3N3O2S2
- Average molar mass
- 491.6 g/mol
Names & identifiers
- Preferred name
- 6,7-dimethoxy-3-(2-thienylmethyl)-2-{[4-(trifluoromethyl)benzyl]sulfanyl}-4(3H)-quinazolinimine
- IUPAC
- 6,7-dimethoxy-3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-imine
- English name
- 6,7-Dimethoxy-3-(2-thienylmethyl)-2-([4-(trifluoromethyl)benzyl]sulfanyl)-4(3H)-quinazolinimine
- Molecular formula
- C23H20F3N3O2S2
- Molecular weight
- 491.55
Names & synonyms
691858-13-66,7-dimethoxy-3-(2-thienylmethyl)-2-{[4-(trifluoromethyl)benzyl]sulfanyl}-4(3H)-quinazolinimine6,7-dimethoxy-3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-imine6,7-dimethoxy-3-[(thiophen-2-yl)methyl]-2-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-3,4-dihydroquinazolin-4-imineSMR000180165MLS000546967CHEMBL1572296HMS2422K11AKOS00507625110R-03636,7-Dimethoxy-3-(thiophen-2-ylmethyl)-2-((4-(trifluoromethyl)benzyl)thio)quinazolin-4(3H)-imine6,7-Dimethoxy-3-(2-thienylmethyl)-2-([4-(trifluoromethyl)benzyl]sulfanyl)-4(3H)-quinazolinimine
Show more names
4(3H)-Quinazolinimine, 6,7-dimethoxy-3-(2-thienylmethyl)-2-[[[4-(trifluoromethyl)phenyl]methyl]thio]-
Database identifiers
- CAS
691858-13-6- ChEMBL
CHEMBL1572296
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 716
Physicochemical properties
- Boiling point
- 597.4 · 597.4±60.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 2.79 · 2.79±0.20(Predicted)
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Compound notes
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