(6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-(methoxycarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H15N3O7S — CID 88843844

About (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-(methoxycarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-(methoxycarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88843844) has the molecular formula C15H15N3O7S and a molecular weight of 381.37 g/mol. Its IUPAC name is (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-(methoxycarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-(methoxycarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88843844
• Molecular Formula: C15H15N3O7S
• Molecular Weight: 381.37 g/mol
• Exact Mass: 381.06
• IUPAC Name: (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-(methoxycarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CONC(=O)C1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccco3)[C@H]2SC1
• InChI: InChI=1S/C15H15N3O7S/c1-24-17-12(20)8-6-26-14-10(13(21)18(14)11(8)15(22)23)16-9(19)5-7-3-2-4-25-7/h2-4,10,14H,5-6H2,1H3,(H,16,19)(H,17,20)(H,22,23)/t10?,14-/m1/s1
• InChIKey: NSSKHNZGJCABPH-LNUXAPHWSA-N
• XLogP: -0.76
• TPSA: 138.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.37
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-(methoxycarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-(methoxycarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88843844) is (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-(methoxycarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-(methoxycarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-(methoxycarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CONC(=O)C1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccco3)[C@H]2SC1.

What is the InChIKey of (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-(methoxycarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NSSKHNZGJCABPH-LNUXAPHWSA-N. The full InChI is InChI=1S/C15H15N3O7S/c1-24-17-12(20)8-6-26-14-10(13(21)18(14)11(8)15(22)23)16-9(19)5-7-3-2-4-25-7/h2-4,10,14H,5-6H2,1H3,(H,16,19)(H,17,20)(H,22,23)/t10?,14-/m1/s1.

What are the key properties of (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-(methoxycarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-(methoxycarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 381.37 g/mol, XLogP of -0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-(methoxycarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88843844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).