[3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate

C15H16F3NO4S2 — CID 18360681

IUPAC[3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate
SMILESCC(C)C(=O)NCCc1csc2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C15H16F3NO4S2/c1-9(2)14(20)19-6-5-10-8-24-13-4-3-11(7-12(10)13)23-25(21,22)15(16,17)18/h3-4,7-9H,5-6H2,1-2H3,(H,19,20)
InChIKeyXXDAOLQQNIVOPR-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.44
Rot. Bonds6

About [3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate

[3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate (PubChem CID 18360681) has the molecular formula C15H16F3NO4S2 and a molecular weight of 395.42 g/mol. Its IUPAC name is [3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate
PubChem CID18360681
Molecular FormulaC15H16F3NO4S2
Molecular Weight395.42 g/mol
Exact Mass395.05
IUPAC Name[3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate
SMILESCC(C)C(=O)NCCc1csc2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C15H16F3NO4S2/c1-9(2)14(20)19-6-5-10-8-24-13-4-3-11(7-12(10)13)23-25(21,22)15(16,17)18/h3-4,7-9H,5-6H2,1-2H3,(H,19,20)
InChIKeyXXDAOLQQNIVOPR-UHFFFAOYSA-N
XLogP3.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate (CID 18360681) is [3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate is CC(C)C(=O)NCCc1csc2ccc(OS(=O)(=O)C(F)(F)F)cc12.
What is the InChIKey of [3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate?
The InChIKey is XXDAOLQQNIVOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4S2/c1-9(2)14(20)19-6-5-10-8-24-13-4-3-11(7-12(10)13)23-25(21,22)15(16,17)18/h3-4,7-9H,5-6H2,1-2H3,(H,19,20).
What are the key properties of [3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate?
[3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate has a molecular weight of 395.42 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18360681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).