(6S,7S)-7-methoxy-2,2-dimethyl-4,5-diphenyl-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one

C21H21NO2S — CID 139191639

IUPAC(6S,7S)-7-methoxy-2,2-dimethyl-4,5-diphenyl-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one
SMILESCO[C@@H]1C(=O)N2[C@H]1C(c1ccccc1)=C(c1ccccc1)SC2(C)C
InChIInChI=1S/C21H21NO2S/c1-21(2)22-17(18(24-3)20(22)23)16(14-10-6-4-7-11-14)19(25-21)15-12-8-5-9-13-15/h4-13,17-18H,1-3H3/t17-,18-/m0/s1
InChIKeyVXLWJHIFLMHFNC-ROUUACIJSA-N
MW351.47 g/mol
LogP4.26
Rot. Bonds3

About (6S,7S)-7-methoxy-2,2-dimethyl-4,5-diphenyl-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one

(6S,7S)-7-methoxy-2,2-dimethyl-4,5-diphenyl-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one (PubChem CID 139191639) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is (6S,7S)-7-methoxy-2,2-dimethyl-4,5-diphenyl-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one.

Molecular Properties

Compound Name(6S,7S)-7-methoxy-2,2-dimethyl-4,5-diphenyl-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one
PubChem CID139191639
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name(6S,7S)-7-methoxy-2,2-dimethyl-4,5-diphenyl-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one
SMILESCO[C@@H]1C(=O)N2[C@H]1C(c1ccccc1)=C(c1ccccc1)SC2(C)C
InChIInChI=1S/C21H21NO2S/c1-21(2)22-17(18(24-3)20(22)23)16(14-10-6-4-7-11-14)19(25-21)15-12-8-5-9-13-15/h4-13,17-18H,1-3H3/t17-,18-/m0/s1
InChIKeyVXLWJHIFLMHFNC-ROUUACIJSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S,7S)-7-methoxy-2,2-dimethyl-4,5-diphenyl-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one with MolForge

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Related Compounds

[2-oxo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-3-yl] acetate
CID 67612321
(8-Oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-7-yl) acetate
CID 469523
(3r,4s)-2-Oxo-4-phenyl-1-[(1s)-1-phenylethyl]azetidin-3-yl acetate
CID 11833830
(3S,4R)-4-benzyl-3-methoxy-1-methylazetidin-2-one
CID 139236912
(3R,4S)-1-hexyl-3-methoxy-4-phenylazetidin-2-one
CID 162413146
(3R,4S)-1-(2-ethylhexyl)-3-methoxy-4-phenylazetidin-2-one
CID 162413151
(3R,4S)-1-cyclohexyl-3-methoxy-4-phenylazetidin-2-one
CID 162413272
7-Methoxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 10610635
[2-Oxo-4-phenyl-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 22901647
[2-Oxo-4-phenyl-1-(1-phenylethyl)azetidin-3-yl] 2-methylpropanoate
CID 22901650
[(3S)-2-oxo-4-phenyl-1-(1-phenylethyl)azetidin-3-yl] 2-methylpropanoate
CID 54053843
Methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate
CID 54148459

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-methoxy-2,2-dimethyl-4,5-diphenyl-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one?
The IUPAC name of (6S,7S)-7-methoxy-2,2-dimethyl-4,5-diphenyl-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one (CID 139191639) is (6S,7S)-7-methoxy-2,2-dimethyl-4,5-diphenyl-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one.
What is the SMILES notation for (6S,7S)-7-methoxy-2,2-dimethyl-4,5-diphenyl-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one?
The canonical SMILES for (6S,7S)-7-methoxy-2,2-dimethyl-4,5-diphenyl-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one is CO[C@@H]1C(=O)N2[C@H]1C(c1ccccc1)=C(c1ccccc1)SC2(C)C.
What is the InChIKey of (6S,7S)-7-methoxy-2,2-dimethyl-4,5-diphenyl-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one?
The InChIKey is VXLWJHIFLMHFNC-ROUUACIJSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-21(2)22-17(18(24-3)20(22)23)16(14-10-6-4-7-11-14)19(25-21)15-12-8-5-9-13-15/h4-13,17-18H,1-3H3/t17-,18-/m0/s1.
What are the key properties of (6S,7S)-7-methoxy-2,2-dimethyl-4,5-diphenyl-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one?
(6S,7S)-7-methoxy-2,2-dimethyl-4,5-diphenyl-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one has a molecular weight of 351.47 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-methoxy-2,2-dimethyl-4,5-diphenyl-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one is sourced from PubChem (CID 139191639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).