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

C25H20N2O2S — CID 141394277

IUPAC(E)-3-phenyl-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(OCCSc2ncnc3ccccc23)cc1
InChIInChI=1S/C25H20N2O2S/c28-24(15-10-19-6-2-1-3-7-19)20-11-13-21(14-12-20)29-16-17-30-25-22-8-4-5-9-23(22)26-18-27-25/h1-15,18H,16-17H2/b15-10+
InChIKeyWVJYMLANDSJRJU-XNTDXEJSSA-N
MW412.51 g/mol
LogP5.70
Rot. Bonds8

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

(E)-3-phenyl-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one (PubChem CID 141394277) has the molecular formula C25H20N2O2S and a molecular weight of 412.51 g/mol. Its IUPAC name is (E)-3-phenyl-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one
PubChem CID141394277
Molecular FormulaC25H20N2O2S
Molecular Weight412.51 g/mol
Exact Mass412.12
IUPAC Name(E)-3-phenyl-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(OCCSc2ncnc3ccccc23)cc1
InChIInChI=1S/C25H20N2O2S/c28-24(15-10-19-6-2-1-3-7-19)20-11-13-21(14-12-20)29-16-17-30-25-22-8-4-5-9-23(22)26-18-27-25/h1-15,18H,16-17H2/b15-10+
InChIKeyWVJYMLANDSJRJU-XNTDXEJSSA-N
XLogP5.70
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.70
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)-3-phenyl-1-[4-(2-quinazolin-4-ylsulfanylethoxy)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

Related Compounds

(E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one
CID 141394286
4-(2-phenoxyethylsulfanyl)quinazoline
CID 78761284
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid
CID 54553910
3-phenyl-1-[4-[4-[4-[4-(3-phenylprop-2-enoyl)phenoxy]but-1-enoxy]but-3-enoxy]phenyl]prop-2-en-1-one
CID 70348291
(E)-3-phenyl-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 19608879
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 170694508
2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760
(E)-1-(4-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 5355679

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one (CID 141394277) is (E)-3-phenyl-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccccc1)c1ccc(OCCSc2ncnc3ccccc23)cc1.
What is the InChIKey of (E)-3-phenyl-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one?
The InChIKey is WVJYMLANDSJRJU-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H20N2O2S/c28-24(15-10-19-6-2-1-3-7-19)20-11-13-21(14-12-20)29-16-17-30-25-22-8-4-5-9-23(22)26-18-27-25/h1-15,18H,16-17H2/b15-10+.
What are the key properties of (E)-3-phenyl-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one?
(E)-3-phenyl-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one has a molecular weight of 412.51 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 141394277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).