benzyl (2S,5S)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate

C20H17NO3S — CID 134924046

IUPACbenzyl (2S,5S)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1C(Sc2ccccc2)=C[C@@H]2CC(=O)N12
InChIInChI=1S/C20H17NO3S/c22-18-12-15-11-17(25-16-9-5-2-6-10-16)19(21(15)18)20(23)24-13-14-7-3-1-4-8-14/h1-11,15,19H,12-13H2/t15-,19-/m1/s1
InChIKeyDMCYFAYZPRSOGK-DNVCBOLYSA-N
MW351.43 g/mol
LogP3.39
Rot. Bonds5

About benzyl (2S,5S)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate

benzyl (2S,5S)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate (PubChem CID 134924046) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is benzyl (2S,5S)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5S)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
PubChem CID134924046
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Namebenzyl (2S,5S)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1C(Sc2ccccc2)=C[C@@H]2CC(=O)N12
InChIInChI=1S/C20H17NO3S/c22-18-12-15-11-17(25-16-9-5-2-6-10-16)19(21(15)18)20(23)24-13-14-7-3-1-4-8-14/h1-11,15,19H,12-13H2/t15-,19-/m1/s1
InChIKeyDMCYFAYZPRSOGK-DNVCBOLYSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate?
The IUPAC name of benzyl (2S,5S)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate (CID 134924046) is benzyl (2S,5S)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate.
What is the SMILES notation for benzyl (2S,5S)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate?
The canonical SMILES for benzyl (2S,5S)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate is O=C(OCc1ccccc1)[C@H]1C(Sc2ccccc2)=C[C@@H]2CC(=O)N12.
What is the InChIKey of benzyl (2S,5S)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate?
The InChIKey is DMCYFAYZPRSOGK-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H17NO3S/c22-18-12-15-11-17(25-16-9-5-2-6-10-16)19(21(15)18)20(23)24-13-14-7-3-1-4-8-14/h1-11,15,19H,12-13H2/t15-,19-/m1/s1.
What are the key properties of benzyl (2S,5S)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate?
benzyl (2S,5S)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate is sourced from PubChem (CID 134924046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).