(E)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

C26H19F3N2O2S — CID 141394299

IUPAC(E)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(OCCSc2ncnc3ccccc23)cc1
InChIInChI=1S/C26H19F3N2O2S/c27-26(28,29)22-7-3-1-5-18(22)11-14-24(32)19-9-12-20(13-10-19)33-15-16-34-25-21-6-2-4-8-23(21)30-17-31-25/h1-14,17H,15-16H2/b14-11+
InChIKeyMZYSEOHKFGMXQU-SDNWHVSQSA-N
MW480.51 g/mol
LogP6.72
Rot. Bonds8

About (E)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 141394299) has the molecular formula C26H19F3N2O2S and a molecular weight of 480.51 g/mol. Its IUPAC name is (E)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID141394299
Molecular FormulaC26H19F3N2O2S
Molecular Weight480.51 g/mol
Exact Mass480.11
IUPAC Name(E)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(OCCSc2ncnc3ccccc23)cc1
InChIInChI=1S/C26H19F3N2O2S/c27-26(28,29)22-7-3-1-5-18(22)11-14-24(32)19-9-12-20(13-10-19)33-15-16-34-25-21-6-2-4-8-23(21)30-17-31-25/h1-14,17H,15-16H2/b14-11+
InChIKeyMZYSEOHKFGMXQU-SDNWHVSQSA-N
XLogP6.72
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one 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 (E)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 141394299) is (E)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(OCCSc2ncnc3ccccc23)cc1.
What is the InChIKey of (E)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is MZYSEOHKFGMXQU-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H19F3N2O2S/c27-26(28,29)22-7-3-1-5-18(22)11-14-24(32)19-9-12-20(13-10-19)33-15-16-34-25-21-6-2-4-8-23(21)30-17-31-25/h1-14,17H,15-16H2/b14-11+.
What are the key properties of (E)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 480.51 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 141394299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).