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

C25H19FN2O2S — CID 141394272

IUPAC(E)-3-(2-fluorophenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1F)c1ccc(OCCSc2ncnc3ccccc23)cc1
InChIInChI=1S/C25H19FN2O2S/c26-22-7-3-1-5-18(22)11-14-24(29)19-9-12-20(13-10-19)30-15-16-31-25-21-6-2-4-8-23(21)27-17-28-25/h1-14,17H,15-16H2/b14-11+
InChIKeyDVEABQQEFOQCLH-SDNWHVSQSA-N
MW430.50 g/mol
LogP5.84
Rot. Bonds8

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

(E)-3-(2-fluorophenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one (PubChem CID 141394272) has the molecular formula C25H19FN2O2S and a molecular weight of 430.50 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one
PubChem CID141394272
Molecular FormulaC25H19FN2O2S
Molecular Weight430.50 g/mol
Exact Mass430.12
IUPAC Name(E)-3-(2-fluorophenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1F)c1ccc(OCCSc2ncnc3ccccc23)cc1
InChIInChI=1S/C25H19FN2O2S/c26-22-7-3-1-5-18(22)11-14-24(29)19-9-12-20(13-10-19)30-15-16-31-25-21-6-2-4-8-23(21)27-17-28-25/h1-14,17H,15-16H2/b14-11+
InChIKeyDVEABQQEFOQCLH-SDNWHVSQSA-N
XLogP5.84
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.84
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluorophenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one (CID 141394272) is (E)-3-(2-fluorophenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluorophenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccccc1F)c1ccc(OCCSc2ncnc3ccccc23)cc1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one?
The InChIKey is DVEABQQEFOQCLH-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H19FN2O2S/c26-22-7-3-1-5-18(22)11-14-24(29)19-9-12-20(13-10-19)30-15-16-31-25-21-6-2-4-8-23(21)27-17-28-25/h1-14,17H,15-16H2/b14-11+.
What are the key properties of (E)-3-(2-fluorophenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one?
(E)-3-(2-fluorophenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one has a molecular weight of 430.50 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 141394272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).