6-(1-acetyloxyethyl)-4-benzyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C24H23NO5S — CID 70504346

IUPAC6-(1-acetyloxyethyl)-4-benzyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)OC(C)C1C(=O)N2C(C(=O)O)=C(Sc3ccccc3)C(Cc3ccccc3)C12
InChIInChI=1S/C24H23NO5S/c1-14(30-15(2)26)19-20-18(13-16-9-5-3-6-10-16)22(31-17-11-7-4-8-12-17)21(24(28)29)25(20)23(19)27/h3-12,14,18-20H,13H2,1-2H3,(H,28,29)
InChIKeyMLQYPCZLGWZPRS-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.73
Rot. Bonds7

About 6-(1-acetyloxyethyl)-4-benzyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(1-acetyloxyethyl)-4-benzyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70504346) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is 6-(1-acetyloxyethyl)-4-benzyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-acetyloxyethyl)-4-benzyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70504346
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name6-(1-acetyloxyethyl)-4-benzyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)OC(C)C1C(=O)N2C(C(=O)O)=C(Sc3ccccc3)C(Cc3ccccc3)C12
InChIInChI=1S/C24H23NO5S/c1-14(30-15(2)26)19-20-18(13-16-9-5-3-6-10-16)22(31-17-11-7-4-8-12-17)21(24(28)29)25(20)23(19)27/h3-12,14,18-20H,13H2,1-2H3,(H,28,29)
InChIKeyMLQYPCZLGWZPRS-UHFFFAOYSA-N
XLogP3.73
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-acetyloxyethyl)-4-benzyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-(1-acetyloxyethyl)-4-benzyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70504346) is 6-(1-acetyloxyethyl)-4-benzyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-(1-acetyloxyethyl)-4-benzyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-(1-acetyloxyethyl)-4-benzyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)OC(C)C1C(=O)N2C(C(=O)O)=C(Sc3ccccc3)C(Cc3ccccc3)C12.
What is the InChIKey of 6-(1-acetyloxyethyl)-4-benzyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is MLQYPCZLGWZPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-14(30-15(2)26)19-20-18(13-16-9-5-3-6-10-16)22(31-17-11-7-4-8-12-17)21(24(28)29)25(20)23(19)27/h3-12,14,18-20H,13H2,1-2H3,(H,28,29).
What are the key properties of 6-(1-acetyloxyethyl)-4-benzyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-(1-acetyloxyethyl)-4-benzyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 437.52 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-acetyloxyethyl)-4-benzyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70504346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).