benzhydryl 7-(diethoxyphosphorylamino)-3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H34N3O6PS — CID 13175901

About benzhydryl 7-(diethoxyphosphorylamino)-3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 7-(diethoxyphosphorylamino)-3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 13175901) has the molecular formula C28H34N3O6PS and a molecular weight of 571.64 g/mol. Its IUPAC name is benzhydryl 7-(diethoxyphosphorylamino)-3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 7-(diethoxyphosphorylamino)-3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 13175901
• Molecular Formula: C28H34N3O6PS
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.19
• IUPAC Name: benzhydryl 7-(diethoxyphosphorylamino)-3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCOP(=O)(NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C/N(C)C)CSC12)OCC
• InChI: InChI=1S/C28H34N3O6PS/c1-5-35-38(34,36-6-2)29-23-26(32)31-24(22(17-18-30(3)4)19-39-27(23)31)28(33)37-25(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-18,23,25,27H,5-6,19H2,1-4H3,(H,29,34)/b18-17+
• InChIKey: QINZYLNXSLSJIH-ISLYRVAYSA-N
• XLogP: 4.70
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl 7-(diethoxyphosphorylamino)-3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 7-(diethoxyphosphorylamino)-3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 13175901) is benzhydryl 7-(diethoxyphosphorylamino)-3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 7-(diethoxyphosphorylamino)-3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 7-(diethoxyphosphorylamino)-3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOP(=O)(NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C/N(C)C)CSC12)OCC.

What is the InChIKey of benzhydryl 7-(diethoxyphosphorylamino)-3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QINZYLNXSLSJIH-ISLYRVAYSA-N. The full InChI is InChI=1S/C28H34N3O6PS/c1-5-35-38(34,36-6-2)29-23-26(32)31-24(22(17-18-30(3)4)19-39-27(23)31)28(33)37-25(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-18,23,25,27H,5-6,19H2,1-4H3,(H,29,34)/b18-17+.

What are the key properties of benzhydryl 7-(diethoxyphosphorylamino)-3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 7-(diethoxyphosphorylamino)-3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 571.64 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 7-(diethoxyphosphorylamino)-3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 13175901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).