ethyl (6S,7S)-8-oxo-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate

C21H21NO3S2 — CID 11516876

IUPACethyl (6S,7S)-8-oxo-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate
SMILESCCOC(=O)[C@@]1(Sc2ccccc2)C(=O)N2CCCS[C@]21c1ccccc1
InChIInChI=1S/C21H21NO3S2/c1-2-25-19(24)20(27-17-12-7-4-8-13-17)18(23)22-14-9-15-26-21(20,22)16-10-5-3-6-11-16/h3-8,10-13H,2,9,14-15H2,1H3/t20-,21-/m0/s1
InChIKeyKAOSBGNEXZTTGQ-SFTDATJTSA-N
MW399.54 g/mol
LogP3.91
Rot. Bonds5

About ethyl (6S,7S)-8-oxo-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate

ethyl (6S,7S)-8-oxo-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate (PubChem CID 11516876) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is ethyl (6S,7S)-8-oxo-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate.

Molecular Properties

Compound Nameethyl (6S,7S)-8-oxo-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate
PubChem CID11516876
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC Nameethyl (6S,7S)-8-oxo-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate
SMILESCCOC(=O)[C@@]1(Sc2ccccc2)C(=O)N2CCCS[C@]21c1ccccc1
InChIInChI=1S/C21H21NO3S2/c1-2-25-19(24)20(27-17-12-7-4-8-13-17)18(23)22-14-9-15-26-21(20,22)16-10-5-3-6-11-16/h3-8,10-13H,2,9,14-15H2,1H3/t20-,21-/m0/s1
InChIKeyKAOSBGNEXZTTGQ-SFTDATJTSA-N
XLogP3.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (6S,7S)-8-oxo-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate
CID 11092190
[(1S)-1-[(2R,3R)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate
CID 11134748
(6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 101397903
Methyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate
CID 174386029
[(1S)-1-[(3R,4R)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate
CID 10915971
[(1S)-1-[(3S,4S)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate
CID 11079503
ethyl (3S,4S)-1-tert-butyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate
CID 11501857
ethyl (6R,7S)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate
CID 11529417
ethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate
CID 11538952
ethyl (3S,4S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate
CID 11697297
ethyl (2S,3R)-3-morpholin-4-yl-3-phenyl-2-phenylsulfanylpropanoate
CID 101092115
ethyl (6S,7R)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate
CID 101390973

Frequently Asked Questions

What is the IUPAC name of ethyl (6S,7S)-8-oxo-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate?
The IUPAC name of ethyl (6S,7S)-8-oxo-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate (CID 11516876) is ethyl (6S,7S)-8-oxo-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate.
What is the SMILES notation for ethyl (6S,7S)-8-oxo-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate?
The canonical SMILES for ethyl (6S,7S)-8-oxo-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate is CCOC(=O)[C@@]1(Sc2ccccc2)C(=O)N2CCCS[C@]21c1ccccc1.
What is the InChIKey of ethyl (6S,7S)-8-oxo-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate?
The InChIKey is KAOSBGNEXZTTGQ-SFTDATJTSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-2-25-19(24)20(27-17-12-7-4-8-13-17)18(23)22-14-9-15-26-21(20,22)16-10-5-3-6-11-16/h3-8,10-13H,2,9,14-15H2,1H3/t20-,21-/m0/s1.
What are the key properties of ethyl (6S,7S)-8-oxo-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate?
ethyl (6S,7S)-8-oxo-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate has a molecular weight of 399.54 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S,7S)-8-oxo-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate is sourced from PubChem (CID 11516876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).