prop-2-enyl 2-[3-(1-hydroxyethyl)-2-[2-[5-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C36H35N2O6PS — CID 21059874

About prop-2-enyl 2-[3-(1-hydroxyethyl)-2-[2-[5-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[3-(1-hydroxyethyl)-2-[2-[5-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 21059874) has the molecular formula C36H35N2O6PS and a molecular weight of 654.73 g/mol. Its IUPAC name is prop-2-enyl 2-[3-(1-hydroxyethyl)-2-[2-[5-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[3-(1-hydroxyethyl)-2-[2-[5-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 21059874
• Molecular Formula: C36H35N2O6PS
• Molecular Weight: 654.73 g/mol
• Exact Mass: 654.20
• IUPAC Name: prop-2-enyl 2-[3-(1-hydroxyethyl)-2-[2-[5-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: C=CCOC(=O)C(N1C(=O)C(C(C)O)C1CC(=O)c1ccc(C(=O)NC)s1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H35N2O6PS/c1-4-22-44-36(43)35(38-28(32(24(2)39)34(38)42)23-29(40)30-20-21-31(46-30)33(41)37-3)45(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h4-21,24,28,32,39H,1,22-23H2,2-3H3,(H,37,41)
• InChIKey: ZDIPCHAYQUAZRE-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.73
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[3-(1-hydroxyethyl)-2-[2-[5-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of prop-2-enyl 2-[3-(1-hydroxyethyl)-2-[2-[5-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 21059874) is prop-2-enyl 2-[3-(1-hydroxyethyl)-2-[2-[5-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for prop-2-enyl 2-[3-(1-hydroxyethyl)-2-[2-[5-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for prop-2-enyl 2-[3-(1-hydroxyethyl)-2-[2-[5-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CCOC(=O)C(N1C(=O)C(C(C)O)C1CC(=O)c1ccc(C(=O)NC)s1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of prop-2-enyl 2-[3-(1-hydroxyethyl)-2-[2-[5-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is ZDIPCHAYQUAZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N2O6PS/c1-4-22-44-36(43)35(38-28(32(24(2)39)34(38)42)23-29(40)30-20-21-31(46-30)33(41)37-3)45(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h4-21,24,28,32,39H,1,22-23H2,2-3H3,(H,37,41).

What are the key properties of prop-2-enyl 2-[3-(1-hydroxyethyl)-2-[2-[5-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

prop-2-enyl 2-[3-(1-hydroxyethyl)-2-[2-[5-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 654.73 g/mol, XLogP of 3.74, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[3-(1-hydroxyethyl)-2-[2-[5-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 21059874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).