3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile

C19H13BrF3N3O3S — CID 118042930

IUPAC3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile
SMILESCCS(=O)(=O)c1ccc(C#N)cc1Cn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C19H13BrF3N3O3S/c1-2-30(28,29)16-4-3-11(8-24)5-12(16)9-26-10-25-17-14(18(26)27)6-13(7-15(17)20)19(21,22)23/h3-7,10H,2,9H2,1H3
InChIKeyHVKJBAVUZWUQIM-UHFFFAOYSA-N
MW500.30 g/mol
LogP3.89
Rot. Bonds4

About 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile

3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile (PubChem CID 118042930) has the molecular formula C19H13BrF3N3O3S and a molecular weight of 500.30 g/mol. Its IUPAC name is 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile.

Molecular Properties

Compound Name3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile
PubChem CID118042930
Molecular FormulaC19H13BrF3N3O3S
Molecular Weight500.30 g/mol
Exact Mass498.98
IUPAC Name3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile
SMILESCCS(=O)(=O)c1ccc(C#N)cc1Cn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C19H13BrF3N3O3S/c1-2-30(28,29)16-4-3-11(8-24)5-12(16)9-26-10-25-17-14(18(26)27)6-13(7-15(17)20)19(21,22)23/h3-7,10H,2,9H2,1H3
InChIKeyHVKJBAVUZWUQIM-UHFFFAOYSA-N
XLogP3.89
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile?
The IUPAC name of 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile (CID 118042930) is 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile.
What is the SMILES notation for 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile?
The canonical SMILES for 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile is CCS(=O)(=O)c1ccc(C#N)cc1Cn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile?
The InChIKey is HVKJBAVUZWUQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3N3O3S/c1-2-30(28,29)16-4-3-11(8-24)5-12(16)9-26-10-25-17-14(18(26)27)6-13(7-15(17)20)19(21,22)23/h3-7,10H,2,9H2,1H3.
What are the key properties of 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile?
3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile has a molecular weight of 500.30 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile is sourced from PubChem (CID 118042930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).