methyl 2-[[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-(2-methoxy-2-oxoethoxy)phosphoryl]oxyacetate

C22H20BrF2O7PS — CID 87146873

About methyl 2-[[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-(2-methoxy-2-oxoethoxy)phosphoryl]oxyacetate

methyl 2-[[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-(2-methoxy-2-oxoethoxy)phosphoryl]oxyacetate (PubChem CID 87146873) has the molecular formula C22H20BrF2O7PS and a molecular weight of 577.34 g/mol. Its IUPAC name is methyl 2-[[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-(2-methoxy-2-oxoethoxy)phosphoryl]oxyacetate.

Molecular Properties

• Compound Name: methyl 2-[[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-(2-methoxy-2-oxoethoxy)phosphoryl]oxyacetate
• PubChem CID: 87146873
• Molecular Formula: C22H20BrF2O7PS
• Molecular Weight: 577.34 g/mol
• Exact Mass: 575.98
• IUPAC Name: methyl 2-[[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-(2-methoxy-2-oxoethoxy)phosphoryl]oxyacetate
• SMILES: COC(=O)COP(=O)(OCC(=O)OC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1Br
• InChI: InChI=1S/C22H20BrF2O7PS/c1-29-19(26)11-31-33(28,32-12-20(27)30-2)17(10-13-7-8-15(24)16(25)9-13)22-21(23)14-5-3-4-6-18(14)34-22/h3-9,17H,10-12H2,1-2H3
• InChIKey: SLKVAIWLJPGEJN-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 88.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.34
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
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 methyl 2-[[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-(2-methoxy-2-oxoethoxy)phosphoryl]oxyacetate?

The IUPAC name of methyl 2-[[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-(2-methoxy-2-oxoethoxy)phosphoryl]oxyacetate (CID 87146873) is methyl 2-[[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-(2-methoxy-2-oxoethoxy)phosphoryl]oxyacetate.

What is the SMILES notation for methyl 2-[[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-(2-methoxy-2-oxoethoxy)phosphoryl]oxyacetate?

The canonical SMILES for methyl 2-[[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-(2-methoxy-2-oxoethoxy)phosphoryl]oxyacetate is COC(=O)COP(=O)(OCC(=O)OC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1Br.

What is the InChIKey of methyl 2-[[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-(2-methoxy-2-oxoethoxy)phosphoryl]oxyacetate?

The InChIKey is SLKVAIWLJPGEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF2O7PS/c1-29-19(26)11-31-33(28,32-12-20(27)30-2)17(10-13-7-8-15(24)16(25)9-13)22-21(23)14-5-3-4-6-18(14)34-22/h3-9,17H,10-12H2,1-2H3.

What are the key properties of methyl 2-[[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-(2-methoxy-2-oxoethoxy)phosphoryl]oxyacetate?

methyl 2-[[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-(2-methoxy-2-oxoethoxy)phosphoryl]oxyacetate has a molecular weight of 577.34 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-(2-methoxy-2-oxoethoxy)phosphoryl]oxyacetate is sourced from PubChem (CID 87146873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).