[4-[(2R,3R)-3-[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl]sulfanyl-4-oxo-1-(4-pyridin-3-ylphenyl)azetidin-2-yl]phenyl] acetate

C32H27FN2O5S — CID 68665887

IUPAC[4-[(2R,3R)-3-[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl]sulfanyl-4-oxo-1-(4-pyridin-3-ylphenyl)azetidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2[C@@H](SC[C@@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(-c3cccnc3)cc2)cc1
InChIInChI=1S/C32H27FN2O5S/c1-20(36)39-28-15-9-24(10-16-28)30-31(41-19-29(40-21(2)37)23-5-11-26(33)12-6-23)32(38)35(30)27-13-7-22(8-14-27)25-4-3-17-34-18-25/h3-18,29-31H,19H2,1-2H3/t29-,30-,31-/m1/s1
InChIKeyKGFXVEKGCZYKLK-JFHPUIQFSA-N
MW570.64 g/mol
LogP6.31
Rot. Bonds9

About [4-[(2R,3R)-3-[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl]sulfanyl-4-oxo-1-(4-pyridin-3-ylphenyl)azetidin-2-yl]phenyl] acetate

[4-[(2R,3R)-3-[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl]sulfanyl-4-oxo-1-(4-pyridin-3-ylphenyl)azetidin-2-yl]phenyl] acetate (PubChem CID 68665887) has the molecular formula C32H27FN2O5S and a molecular weight of 570.64 g/mol. Its IUPAC name is [4-[(2R,3R)-3-[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl]sulfanyl-4-oxo-1-(4-pyridin-3-ylphenyl)azetidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2R,3R)-3-[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl]sulfanyl-4-oxo-1-(4-pyridin-3-ylphenyl)azetidin-2-yl]phenyl] acetate
PubChem CID68665887
Molecular FormulaC32H27FN2O5S
Molecular Weight570.64 g/mol
Exact Mass570.16
IUPAC Name[4-[(2R,3R)-3-[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl]sulfanyl-4-oxo-1-(4-pyridin-3-ylphenyl)azetidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2[C@@H](SC[C@@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(-c3cccnc3)cc2)cc1
InChIInChI=1S/C32H27FN2O5S/c1-20(36)39-28-15-9-24(10-16-28)30-31(41-19-29(40-21(2)37)23-5-11-26(33)12-6-23)32(38)35(30)27-13-7-22(8-14-27)25-4-3-17-34-18-25/h3-18,29-31H,19H2,1-2H3/t29-,30-,31-/m1/s1
InChIKeyKGFXVEKGCZYKLK-JFHPUIQFSA-N
XLogP6.31
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R,3R)-3-[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl]sulfanyl-4-oxo-1-(4-pyridin-3-ylphenyl)azetidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(2R,3R)-3-[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl]sulfanyl-4-oxo-1-(4-pyridin-3-ylphenyl)azetidin-2-yl]phenyl] acetate (CID 68665887) is [4-[(2R,3R)-3-[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl]sulfanyl-4-oxo-1-(4-pyridin-3-ylphenyl)azetidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(2R,3R)-3-[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl]sulfanyl-4-oxo-1-(4-pyridin-3-ylphenyl)azetidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(2R,3R)-3-[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl]sulfanyl-4-oxo-1-(4-pyridin-3-ylphenyl)azetidin-2-yl]phenyl] acetate is CC(=O)Oc1ccc([C@@H]2[C@@H](SC[C@@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(-c3cccnc3)cc2)cc1.
What is the InChIKey of [4-[(2R,3R)-3-[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl]sulfanyl-4-oxo-1-(4-pyridin-3-ylphenyl)azetidin-2-yl]phenyl] acetate?
The InChIKey is KGFXVEKGCZYKLK-JFHPUIQFSA-N. The full InChI is InChI=1S/C32H27FN2O5S/c1-20(36)39-28-15-9-24(10-16-28)30-31(41-19-29(40-21(2)37)23-5-11-26(33)12-6-23)32(38)35(30)27-13-7-22(8-14-27)25-4-3-17-34-18-25/h3-18,29-31H,19H2,1-2H3/t29-,30-,31-/m1/s1.
What are the key properties of [4-[(2R,3R)-3-[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl]sulfanyl-4-oxo-1-(4-pyridin-3-ylphenyl)azetidin-2-yl]phenyl] acetate?
[4-[(2R,3R)-3-[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl]sulfanyl-4-oxo-1-(4-pyridin-3-ylphenyl)azetidin-2-yl]phenyl] acetate has a molecular weight of 570.64 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,3R)-3-[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl]sulfanyl-4-oxo-1-(4-pyridin-3-ylphenyl)azetidin-2-yl]phenyl] acetate is sourced from PubChem (CID 68665887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).