[(6S,7S)-2-dimethoxyphosphoryl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

C17H21N2O7PS2 — CID 22798302

About [(6S,7S)-2-dimethoxyphosphoryl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

[(6S,7S)-2-dimethoxyphosphoryl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (PubChem CID 22798302) has the molecular formula C17H21N2O7PS2 and a molecular weight of 460.47 g/mol. Its IUPAC name is [(6S,7S)-2-dimethoxyphosphoryl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

Molecular Properties

• Compound Name: [(6S,7S)-2-dimethoxyphosphoryl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
• PubChem CID: 22798302
• Molecular Formula: C17H21N2O7PS2
• Molecular Weight: 460.47 g/mol
• Exact Mass: 460.05
• IUPAC Name: [(6S,7S)-2-dimethoxyphosphoryl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
• SMILES: COP(=O)(OC)C1=C(COC(C)=O)CS[C@H]2[C@@H](NC(=O)Cc3cccs3)C(=O)N12
• InChI: InChI=1S/C17H21N2O7PS2/c1-10(20)26-8-11-9-29-17-14(18-13(21)7-12-5-4-6-28-12)15(22)19(17)16(11)27(23,24-2)25-3/h4-6,14,17H,7-9H2,1-3H3,(H,18,21)/t14-,17-/m0/s1
• InChIKey: OQEJBYCVCRQQDJ-YOEHRIQHSA-N
• XLogP: 1.95
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-2-dimethoxyphosphoryl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?

The IUPAC name of [(6S,7S)-2-dimethoxyphosphoryl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (CID 22798302) is [(6S,7S)-2-dimethoxyphosphoryl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

What is the SMILES notation for [(6S,7S)-2-dimethoxyphosphoryl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?

The canonical SMILES for [(6S,7S)-2-dimethoxyphosphoryl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is COP(=O)(OC)C1=C(COC(C)=O)CS[C@H]2[C@@H](NC(=O)Cc3cccs3)C(=O)N12.

What is the InChIKey of [(6S,7S)-2-dimethoxyphosphoryl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?

The InChIKey is OQEJBYCVCRQQDJ-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H21N2O7PS2/c1-10(20)26-8-11-9-29-17-14(18-13(21)7-12-5-4-6-28-12)15(22)19(17)16(11)27(23,24-2)25-3/h4-6,14,17H,7-9H2,1-3H3,(H,18,21)/t14-,17-/m0/s1.

What are the key properties of [(6S,7S)-2-dimethoxyphosphoryl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?

[(6S,7S)-2-dimethoxyphosphoryl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate has a molecular weight of 460.47 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,7S)-2-dimethoxyphosphoryl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is sourced from PubChem (CID 22798302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).