3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one

C21H20N2O2S — CID 122250433

IUPAC3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one
SMILESO=C(CCSc1ccccc1)N1CC(Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C21H20N2O2S/c24-21(12-13-26-18-7-2-1-3-8-18)23-14-17(15-23)25-20-11-10-16-6-4-5-9-19(16)22-20/h1-11,17H,12-15H2
InChIKeyCZEAIZAYBNDNAU-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.01
Rot. Bonds6

About 3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one

3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one (PubChem CID 122250433) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one
PubChem CID122250433
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one
SMILESO=C(CCSc1ccccc1)N1CC(Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C21H20N2O2S/c24-21(12-13-26-18-7-2-1-3-8-18)23-14-17(15-23)25-20-11-10-16-6-4-5-9-19(16)22-20/h1-11,17H,12-15H2
InChIKeyCZEAIZAYBNDNAU-UHFFFAOYSA-N
XLogP4.01
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one?
The IUPAC name of 3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one (CID 122250433) is 3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one.
What is the SMILES notation for 3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one?
The canonical SMILES for 3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one is O=C(CCSc1ccccc1)N1CC(Oc2ccc3ccccc3n2)C1.
What is the InChIKey of 3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one?
The InChIKey is CZEAIZAYBNDNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c24-21(12-13-26-18-7-2-1-3-8-18)23-14-17(15-23)25-20-11-10-16-6-4-5-9-19(16)22-20/h1-11,17H,12-15H2.
What are the key properties of 3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one?
3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one has a molecular weight of 364.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one is sourced from PubChem (CID 122250433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).