methyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate

C20H21NO3S — CID 174386029

IUPACmethyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)N1C(=O)CC1SCc1ccccc1
InChIInChI=1S/C20H21NO3S/c1-24-20(23)12-17(16-10-6-3-7-11-16)21-18(22)13-19(21)25-14-15-8-4-2-5-9-15/h2-11,17,19H,12-14H2,1H3
InChIKeyYIBFVVUGWOCNCV-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.78
Rot. Bonds7

About methyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate

methyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate (PubChem CID 174386029) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is methyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate
PubChem CID174386029
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Namemethyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)N1C(=O)CC1SCc1ccccc1
InChIInChI=1S/C20H21NO3S/c1-24-20(23)12-17(16-10-6-3-7-11-16)21-18(22)13-19(21)25-14-15-8-4-2-5-9-15/h2-11,17,19H,12-14H2,1H3
InChIKeyYIBFVVUGWOCNCV-UHFFFAOYSA-N
XLogP3.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate 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 methyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate?
The IUPAC name of methyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate (CID 174386029) is methyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate?
The canonical SMILES for methyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate is COC(=O)CC(c1ccccc1)N1C(=O)CC1SCc1ccccc1.
What is the InChIKey of methyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate?
The InChIKey is YIBFVVUGWOCNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-24-20(23)12-17(16-10-6-3-7-11-16)21-18(22)13-19(21)25-14-15-8-4-2-5-9-15/h2-11,17,19H,12-14H2,1H3.
What are the key properties of methyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate?
methyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate has a molecular weight of 355.46 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate is sourced from PubChem (CID 174386029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).