ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate

C34H41FN2O7SSi — CID 59275354

About ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate

ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate (PubChem CID 59275354) has the molecular formula C34H41FN2O7SSi and a molecular weight of 668.86 g/mol. Its IUPAC name is ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
• PubChem CID: 59275354
• Molecular Formula: C34H41FN2O7SSi
• Molecular Weight: 668.86 g/mol
• Exact Mass: 668.24
• IUPAC Name: ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
• SMILES: CCOC(=O)c1cccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2N(CCO[Si](C)(C)C(C)(C)C)S(C)(=O)=O)c1
• InChI: InChI=1S/C34H41FN2O7SSi/c1-9-42-33(39)24-12-10-11-23(19-24)26-20-27-29(44-31(30(27)32(38)36-5)22-13-15-25(35)16-14-22)21-28(26)37(45(6,40)41)17-18-43-46(7,8)34(2,3)4/h10-16,19-21H,9,17-18H2,1-8H3,(H,36,38)
• InChIKey: RNXLUPCNTXCQRK-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 115.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.86
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate?

The IUPAC name of ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate (CID 59275354) is ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate.

What is the SMILES notation for ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate?

The canonical SMILES for ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate is CCOC(=O)c1cccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2N(CCO[Si](C)(C)C(C)(C)C)S(C)(=O)=O)c1.

What is the InChIKey of ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate?

The InChIKey is RNXLUPCNTXCQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN2O7SSi/c1-9-42-33(39)24-12-10-11-23(19-24)26-20-27-29(44-31(30(27)32(38)36-5)22-13-15-25(35)16-14-22)21-28(26)37(45(6,40)41)17-18-43-46(7,8)34(2,3)4/h10-16,19-21H,9,17-18H2,1-8H3,(H,36,38).

What are the key properties of ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate?

ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate has a molecular weight of 668.86 g/mol, XLogP of 7.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate is sourced from PubChem (CID 59275354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).