methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C11H14N2O4S — CID 54051435

About methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54051435) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54051435
• Molecular Formula: C11H14N2O4S
• Molecular Weight: 270.31 g/mol
• Exact Mass: 270.07
• IUPAC Name: methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC(=O)C1=C(C)CS[C@H]2[C@H](NC(C)=O)C(=O)N12
• InChI: InChI=1S/C11H14N2O4S/c1-5-4-18-10-7(12-6(2)14)9(15)13(10)8(5)11(16)17-3/h7,10H,4H2,1-3H3,(H,12,14)/t7-,10+/m1/s1
• InChIKey: LTDFXDVFEYIWNG-XCBNKYQSSA-N
• XLogP: -0.15
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	270.31
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54051435) is methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(C)CS[C@H]2[C@H](NC(C)=O)C(=O)N12.

What is the InChIKey of methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LTDFXDVFEYIWNG-XCBNKYQSSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-5-4-18-10-7(12-6(2)14)9(15)13(10)8(5)11(16)17-3/h7,10H,4H2,1-3H3,(H,12,14)/t7-,10+/m1/s1.

What are the key properties of methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 270.31 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54051435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).