(3-oxo-1H-2-benzofuran-1-yl) 2-[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C39H32N3O6PS — CID 88784686

IUPAC(3-oxo-1H-2-benzofuran-1-yl) 2-[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCc1cc(C)nc(SC(=O)CC2CC(=O)N2C(C(=O)OC2OC(=O)c3ccccc32)=P(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C39H32N3O6PS/c1-25-22-26(2)41-39(40-25)50-34(44)24-27-23-33(43)42(27)35(37(46)48-38-32-21-13-12-20-31(32)36(45)47-38)49(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-22,27,38H,23-24H2,1-2H3
InChIKeyMLRSBAQZUUCDEY-UHFFFAOYSA-N
MW701.74 g/mol
LogP5.24
Rot. Bonds9

About (3-oxo-1H-2-benzofuran-1-yl) 2-[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

(3-oxo-1H-2-benzofuran-1-yl) 2-[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 88784686) has the molecular formula C39H32N3O6PS and a molecular weight of 701.74 g/mol. Its IUPAC name is (3-oxo-1H-2-benzofuran-1-yl) 2-[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Name(3-oxo-1H-2-benzofuran-1-yl) 2-[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID88784686
Molecular FormulaC39H32N3O6PS
Molecular Weight701.74 g/mol
Exact Mass701.17
IUPAC Name(3-oxo-1H-2-benzofuran-1-yl) 2-[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCc1cc(C)nc(SC(=O)CC2CC(=O)N2C(C(=O)OC2OC(=O)c3ccccc32)=P(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C39H32N3O6PS/c1-25-22-26(2)41-39(40-25)50-34(44)24-27-23-33(43)42(27)35(37(46)48-38-32-21-13-12-20-31(32)36(45)47-38)49(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-22,27,38H,23-24H2,1-2H3
InChIKeyMLRSBAQZUUCDEY-UHFFFAOYSA-N
XLogP5.24
TPSA115.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.74
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) 2-[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) 2-[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 88784686) is (3-oxo-1H-2-benzofuran-1-yl) 2-[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for (3-oxo-1H-2-benzofuran-1-yl) 2-[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for (3-oxo-1H-2-benzofuran-1-yl) 2-[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is Cc1cc(C)nc(SC(=O)CC2CC(=O)N2C(C(=O)OC2OC(=O)c3ccccc32)=P(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of (3-oxo-1H-2-benzofuran-1-yl) 2-[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is MLRSBAQZUUCDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N3O6PS/c1-25-22-26(2)41-39(40-25)50-34(44)24-27-23-33(43)42(27)35(37(46)48-38-32-21-13-12-20-31(32)36(45)47-38)49(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-22,27,38H,23-24H2,1-2H3.
What are the key properties of (3-oxo-1H-2-benzofuran-1-yl) 2-[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
(3-oxo-1H-2-benzofuran-1-yl) 2-[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 701.74 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1H-2-benzofuran-1-yl) 2-[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 88784686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).