S-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate

C₁₇H₂₀FNO₄S — CID 156654721

About S-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate

S-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate (PubChem CID 156654721) has the molecular formula C₁₇H₂₀FNO₄S and a molecular weight of 353.42 g/mol. Its IUPAC name is S-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate.

Molecular Properties

• Compound Name: S-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate
• PubChem CID: 156654721
• Molecular Formula: C₁₇H₂₀FNO₄S
• Molecular Weight: 353.42 g/mol
• Exact Mass: 353.11
• IUPAC Name: S-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate
• SMILES: CC(=O)S[C@H](C)CNc1coc2c(F)c(C)c(C3OCCO3)cc12
• InChI: InChI=1S/C17H20FNO4S/c1-9(24-11(3)20)7-19-14-8-23-16-13(14)6-12(10(2)15(16)18)17-21-4-5-22-17/h6,8-9,17,19H,4-5,7H2,1-3H3/t9-/m1/s1
• InChIKey: SRLBEVIGQGUPBZ-SECBINFHSA-N
• XLogP: 4.01
• TPSA: 60.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.42
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate?

The IUPAC name of S-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate (CID 156654721) is S-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate.

What is the SMILES notation for S-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate?

The canonical SMILES for S-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate is CC(=O)S[C@H](C)CNc1coc2c(F)c(C)c(C3OCCO3)cc12.

What is the InChIKey of S-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate?

The InChIKey is SRLBEVIGQGUPBZ-SECBINFHSA-N. The full InChI is InChI=1S/C17H20FNO4S/c1-9(24-11(3)20)7-19-14-8-23-16-13(14)6-12(10(2)15(16)18)17-21-4-5-22-17/h6,8-9,17,19H,4-5,7H2,1-3H3/t9-/m1/s1.

What are the key properties of S-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate?

S-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate has a molecular weight of 353.42 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate is sourced from PubChem (CID 156654721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156654721 — identifiers, structure, computed properties (public domain)

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