4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylethyl]quinazoline

C23H17F3N2OS — CID 10812336

IUPAC4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylethyl]quinazoline
SMILESFC(F)(F)c1ccc(Oc2ccc(SCCc3ncnc4ccccc34)cc2)cc1
InChIInChI=1S/C23H17F3N2OS/c24-23(25,26)16-5-7-17(8-6-16)29-18-9-11-19(12-10-18)30-14-13-22-20-3-1-2-4-21(20)27-15-28-22/h1-12,15H,13-14H2
InChIKeyBVPFIYDFOBCIAC-UHFFFAOYSA-N
MW426.46 g/mol
LogP6.78
Rot. Bonds6

About 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylethyl]quinazoline

4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylethyl]quinazoline (PubChem CID 10812336) has the molecular formula C23H17F3N2OS and a molecular weight of 426.46 g/mol. Its IUPAC name is 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylethyl]quinazoline.

Molecular Properties

Compound Name4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylethyl]quinazoline
PubChem CID10812336
Molecular FormulaC23H17F3N2OS
Molecular Weight426.46 g/mol
Exact Mass426.10
IUPAC Name4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylethyl]quinazoline
SMILESFC(F)(F)c1ccc(Oc2ccc(SCCc3ncnc4ccccc34)cc2)cc1
InChIInChI=1S/C23H17F3N2OS/c24-23(25,26)16-5-7-17(8-6-16)29-18-9-11-19(12-10-18)30-14-13-22-20-3-1-2-4-21(20)27-15-28-22/h1-12,15H,13-14H2
InChIKeyBVPFIYDFOBCIAC-UHFFFAOYSA-N
XLogP6.78
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylethyl]quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylethyl]quinazoline?
The IUPAC name of 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylethyl]quinazoline (CID 10812336) is 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylethyl]quinazoline.
What is the SMILES notation for 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylethyl]quinazoline?
The canonical SMILES for 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylethyl]quinazoline is FC(F)(F)c1ccc(Oc2ccc(SCCc3ncnc4ccccc34)cc2)cc1.
What is the InChIKey of 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylethyl]quinazoline?
The InChIKey is BVPFIYDFOBCIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2OS/c24-23(25,26)16-5-7-17(8-6-16)29-18-9-11-19(12-10-18)30-14-13-22-20-3-1-2-4-21(20)27-15-28-22/h1-12,15H,13-14H2.
What are the key properties of 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylethyl]quinazoline?
4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylethyl]quinazoline has a molecular weight of 426.46 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylethyl]quinazoline is sourced from PubChem (CID 10812336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).