(3R,4R)-4-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)-1-(4-pyridin-3-ylphenyl)azetidin-2-one

C28H24N2O2S — CID 59326637

IUPAC(3R,4R)-4-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)-1-(4-pyridin-3-ylphenyl)azetidin-2-one
SMILESO=C1[C@H](SCCc2ccccc2)[C@@H](c2ccc(O)cc2)N1c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C28H24N2O2S/c31-25-14-10-22(11-15-25)26-27(33-18-16-20-5-2-1-3-6-20)28(32)30(26)24-12-8-21(9-13-24)23-7-4-17-29-19-23/h1-15,17,19,26-27,31H,16,18H2/t26-,27-/m1/s1
InChIKeyCQFJLWSCKQYLSA-KAYWLYCHSA-N
MW452.58 g/mol
LogP5.89
Rot. Bonds7

About (3R,4R)-4-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)-1-(4-pyridin-3-ylphenyl)azetidin-2-one

(3R,4R)-4-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)-1-(4-pyridin-3-ylphenyl)azetidin-2-one (PubChem CID 59326637) has the molecular formula C28H24N2O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is (3R,4R)-4-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)-1-(4-pyridin-3-ylphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)-1-(4-pyridin-3-ylphenyl)azetidin-2-one
PubChem CID59326637
Molecular FormulaC28H24N2O2S
Molecular Weight452.58 g/mol
Exact Mass452.16
IUPAC Name(3R,4R)-4-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)-1-(4-pyridin-3-ylphenyl)azetidin-2-one
SMILESO=C1[C@H](SCCc2ccccc2)[C@@H](c2ccc(O)cc2)N1c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C28H24N2O2S/c31-25-14-10-22(11-15-25)26-27(33-18-16-20-5-2-1-3-6-20)28(32)30(26)24-12-8-21(9-13-24)23-7-4-17-29-19-23/h1-15,17,19,26-27,31H,16,18H2/t26-,27-/m1/s1
InChIKeyCQFJLWSCKQYLSA-KAYWLYCHSA-N
XLogP5.89
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-4-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)-1-(4-pyridin-3-ylphenyl)azetidin-2-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 (3R,4R)-4-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)-1-(4-pyridin-3-ylphenyl)azetidin-2-one?
The IUPAC name of (3R,4R)-4-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)-1-(4-pyridin-3-ylphenyl)azetidin-2-one (CID 59326637) is (3R,4R)-4-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)-1-(4-pyridin-3-ylphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4R)-4-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)-1-(4-pyridin-3-ylphenyl)azetidin-2-one?
The canonical SMILES for (3R,4R)-4-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)-1-(4-pyridin-3-ylphenyl)azetidin-2-one is O=C1[C@H](SCCc2ccccc2)[C@@H](c2ccc(O)cc2)N1c1ccc(-c2cccnc2)cc1.
What is the InChIKey of (3R,4R)-4-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)-1-(4-pyridin-3-ylphenyl)azetidin-2-one?
The InChIKey is CQFJLWSCKQYLSA-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H24N2O2S/c31-25-14-10-22(11-15-25)26-27(33-18-16-20-5-2-1-3-6-20)28(32)30(26)24-12-8-21(9-13-24)23-7-4-17-29-19-23/h1-15,17,19,26-27,31H,16,18H2/t26-,27-/m1/s1.
What are the key properties of (3R,4R)-4-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)-1-(4-pyridin-3-ylphenyl)azetidin-2-one?
(3R,4R)-4-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)-1-(4-pyridin-3-ylphenyl)azetidin-2-one has a molecular weight of 452.58 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)-1-(4-pyridin-3-ylphenyl)azetidin-2-one is sourced from PubChem (CID 59326637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).