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

C26H22N2O3S — CID 141394286

IUPAC(E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OCCSc3ncnc4ccccc34)cc2)cc1
InChIInChI=1S/C26H22N2O3S/c1-30-21-11-6-19(7-12-21)8-15-25(29)20-9-13-22(14-10-20)31-16-17-32-26-23-4-2-3-5-24(23)27-18-28-26/h2-15,18H,16-17H2,1H3/b15-8+
InChIKeyCPTRKLSWGHVDAP-OVCLIPMQSA-N
MW442.54 g/mol
LogP5.71
Rot. Bonds9

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

(E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one (PubChem CID 141394286) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one
PubChem CID141394286
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name(E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OCCSc3ncnc4ccccc34)cc2)cc1
InChIInChI=1S/C26H22N2O3S/c1-30-21-11-6-19(7-12-21)8-15-25(29)20-9-13-22(14-10-20)31-16-17-32-26-23-4-2-3-5-24(23)27-18-28-26/h2-15,18H,16-17H2,1H3/b15-8+
InChIKeyCPTRKLSWGHVDAP-OVCLIPMQSA-N
XLogP5.71
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(E)-3-phenyl-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one
CID 141394277
(E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 170694508
4-(2-phenoxyethylsulfanyl)quinazoline
CID 78761284
1-[4-(3-bromopropoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 151785778
2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 7808888
4-[2-(2-methoxyphenoxy)ethylsulfanyl]quinazoline
CID 78900458
(E)-1-(4-methoxyphenyl)-3-quinolin-3-ylprop-2-en-1-one
CID 10935131
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
(E)-3-(4-methoxyphenyl)-1-[4-[3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]propoxy]phenyl]prop-2-en-1-one
CID 167530598
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one (CID 141394286) is (E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OCCSc3ncnc4ccccc34)cc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one?
The InChIKey is CPTRKLSWGHVDAP-OVCLIPMQSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-30-21-11-6-19(7-12-21)8-15-25(29)20-9-13-22(14-10-20)31-16-17-32-26-23-4-2-3-5-24(23)27-18-28-26/h2-15,18H,16-17H2,1H3/b15-8+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one has a molecular weight of 442.54 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 141394286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).