[[4-[5-[[5-acetyl-2-(2-acetyloxyethyl)phenoxy]methyl]-2-(methoxymethyl)-1-benzofuran-7-yl]-3-fluoro-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium

C33H37FN2O7S — CID 175480145

About [[4-[5-[[5-acetyl-2-(2-acetyloxyethyl)phenoxy]methyl]-2-(methoxymethyl)-1-benzofuran-7-yl]-3-fluoro-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium

[[4-[5-[[5-acetyl-2-(2-acetyloxyethyl)phenoxy]methyl]-2-(methoxymethyl)-1-benzofuran-7-yl]-3-fluoro-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium (PubChem CID 175480145) has the molecular formula C33H37FN2O7S and a molecular weight of 624.73 g/mol. Its IUPAC name is [[4-[5-[[5-acetyl-2-(2-acetyloxyethyl)phenoxy]methyl]-2-(methoxymethyl)-1-benzofuran-7-yl]-3-fluoro-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium.

Molecular Properties

• Compound Name: [[4-[5-[[5-acetyl-2-(2-acetyloxyethyl)phenoxy]methyl]-2-(methoxymethyl)-1-benzofuran-7-yl]-3-fluoro-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium
• PubChem CID: 175480145
• Molecular Formula: C33H37FN2O7S
• Molecular Weight: 624.73 g/mol
• Exact Mass: 624.23
• IUPAC Name: [[4-[5-[[5-acetyl-2-(2-acetyloxyethyl)phenoxy]methyl]-2-(methoxymethyl)-1-benzofuran-7-yl]-3-fluoro-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium
• SMILES: COCc1cc2cc(COc3cc(C(C)=O)ccc3CCOC(C)=O)cc(-c3ccnc(CN[S+]([O-])C(C)(C)C)c3F)c2o1
• InChI: InChI=1S/C33H37FN2O7S/c1-20(37)24-8-7-23(10-12-41-21(2)38)30(16-24)42-18-22-13-25-15-26(19-40-6)43-32(25)28(14-22)27-9-11-35-29(31(27)34)17-36-44(39)33(3,4)5/h7-9,11,13-16,36H,10,12,17-19H2,1-6H3
• InChIKey: ZUFWDWLDVLJOOT-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.73
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[5-[[5-acetyl-2-(2-acetyloxyethyl)phenoxy]methyl]-2-(methoxymethyl)-1-benzofuran-7-yl]-3-fluoro-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium?

The IUPAC name of [[4-[5-[[5-acetyl-2-(2-acetyloxyethyl)phenoxy]methyl]-2-(methoxymethyl)-1-benzofuran-7-yl]-3-fluoro-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium (CID 175480145) is [[4-[5-[[5-acetyl-2-(2-acetyloxyethyl)phenoxy]methyl]-2-(methoxymethyl)-1-benzofuran-7-yl]-3-fluoro-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium.

What is the SMILES notation for [[4-[5-[[5-acetyl-2-(2-acetyloxyethyl)phenoxy]methyl]-2-(methoxymethyl)-1-benzofuran-7-yl]-3-fluoro-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium?

The canonical SMILES for [[4-[5-[[5-acetyl-2-(2-acetyloxyethyl)phenoxy]methyl]-2-(methoxymethyl)-1-benzofuran-7-yl]-3-fluoro-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium is COCc1cc2cc(COc3cc(C(C)=O)ccc3CCOC(C)=O)cc(-c3ccnc(CN[S+]([O-])C(C)(C)C)c3F)c2o1.

What is the InChIKey of [[4-[5-[[5-acetyl-2-(2-acetyloxyethyl)phenoxy]methyl]-2-(methoxymethyl)-1-benzofuran-7-yl]-3-fluoro-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium?

The InChIKey is ZUFWDWLDVLJOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN2O7S/c1-20(37)24-8-7-23(10-12-41-21(2)38)30(16-24)42-18-22-13-25-15-26(19-40-6)43-32(25)28(14-22)27-9-11-35-29(31(27)34)17-36-44(39)33(3,4)5/h7-9,11,13-16,36H,10,12,17-19H2,1-6H3.

What are the key properties of [[4-[5-[[5-acetyl-2-(2-acetyloxyethyl)phenoxy]methyl]-2-(methoxymethyl)-1-benzofuran-7-yl]-3-fluoro-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium?

[[4-[5-[[5-acetyl-2-(2-acetyloxyethyl)phenoxy]methyl]-2-(methoxymethyl)-1-benzofuran-7-yl]-3-fluoro-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium has a molecular weight of 624.73 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[5-[[5-acetyl-2-(2-acetyloxyethyl)phenoxy]methyl]-2-(methoxymethyl)-1-benzofuran-7-yl]-3-fluoro-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175480145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).