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

IUPACS-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate
SMILESCC(=O)S[C@H](C)CNc1coc2c(F)c(C)c(C3OCCO3)cc12
InChIInChI=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
InChIKeySRLBEVIGQGUPBZ-SECBINFHSA-N
MW353.42 g/mol
LogP4.01
Rot. Bonds5

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 NameS-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate
PubChem CID156654721
Molecular FormulaC17H20FNO4S
Molecular Weight353.42 g/mol
Exact Mass353.11
IUPAC NameS-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate
SMILESCC(=O)S[C@H](C)CNc1coc2c(F)c(C)c(C3OCCO3)cc12
InChIInChI=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
InChIKeySRLBEVIGQGUPBZ-SECBINFHSA-N
XLogP4.01
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).