benzyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C36H30N3O3PS — CID 20545059

About benzyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

benzyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 20545059) has the molecular formula C36H30N3O3PS and a molecular weight of 615.70 g/mol. Its IUPAC name is benzyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: benzyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 20545059
• Molecular Formula: C36H30N3O3PS
• Molecular Weight: 615.70 g/mol
• Exact Mass: 615.17
• IUPAC Name: benzyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: O=C(OCc1ccccc1)C(N1C(=O)CC1CC(=S)c1ncccn1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H30N3O3PS/c40-33-25-28(24-32(44)34-37-22-13-23-38-34)39(33)35(36(41)42-26-27-14-5-1-6-15-27)43(29-16-7-2-8-17-29,30-18-9-3-10-19-30)31-20-11-4-12-21-31/h1-23,28H,24-26H2
• InChIKey: OQPJICZWQYQFRA-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 72.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.70
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of benzyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 20545059) is benzyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for benzyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for benzyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is O=C(OCc1ccccc1)C(N1C(=O)CC1CC(=S)c1ncccn1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of benzyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is OQPJICZWQYQFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N3O3PS/c40-33-25-28(24-32(44)34-37-22-13-23-38-34)39(33)35(36(41)42-26-27-14-5-1-6-15-27)43(29-16-7-2-8-17-29,30-18-9-3-10-19-30)31-20-11-4-12-21-31/h1-23,28H,24-26H2.

What are the key properties of benzyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

benzyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 615.70 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 20545059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).