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

C13H12F3NO4S2 — CID 18360698

IUPAC[3-(2-acetamidoethyl)-1-benzothiophen-5-yl] trifluoromethanesulfonate
SMILESCC(=O)NCCc1csc2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C13H12F3NO4S2/c1-8(18)17-5-4-9-7-22-12-3-2-10(6-11(9)12)21-23(19,20)13(14,15)16/h2-3,6-7H,4-5H2,1H3,(H,17,18)
InChIKeyRGBFRKBOOCDUHI-UHFFFAOYSA-N
MW367.37 g/mol
LogP2.81
Rot. Bonds5

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

[3-(2-acetamidoethyl)-1-benzothiophen-5-yl] trifluoromethanesulfonate (PubChem CID 18360698) has the molecular formula C13H12F3NO4S2 and a molecular weight of 367.37 g/mol. Its IUPAC name is [3-(2-acetamidoethyl)-1-benzothiophen-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2-acetamidoethyl)-1-benzothiophen-5-yl] trifluoromethanesulfonate
PubChem CID18360698
Molecular FormulaC13H12F3NO4S2
Molecular Weight367.37 g/mol
Exact Mass367.02
IUPAC Name[3-(2-acetamidoethyl)-1-benzothiophen-5-yl] trifluoromethanesulfonate
SMILESCC(=O)NCCc1csc2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C13H12F3NO4S2/c1-8(18)17-5-4-9-7-22-12-3-2-10(6-11(9)12)21-23(19,20)13(14,15)16/h2-3,6-7H,4-5H2,1H3,(H,17,18)
InChIKeyRGBFRKBOOCDUHI-UHFFFAOYSA-N
XLogP2.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.81
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'}

Analyze [3-(2-acetamidoethyl)-1-benzothiophen-5-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetamidoethyl)-1-benzothiophen-5-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(2-acetamidoethyl)-1-benzothiophen-5-yl] trifluoromethanesulfonate (CID 18360698) is [3-(2-acetamidoethyl)-1-benzothiophen-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(2-acetamidoethyl)-1-benzothiophen-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(2-acetamidoethyl)-1-benzothiophen-5-yl] trifluoromethanesulfonate is CC(=O)NCCc1csc2ccc(OS(=O)(=O)C(F)(F)F)cc12.
What is the InChIKey of [3-(2-acetamidoethyl)-1-benzothiophen-5-yl] trifluoromethanesulfonate?
The InChIKey is RGBFRKBOOCDUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4S2/c1-8(18)17-5-4-9-7-22-12-3-2-10(6-11(9)12)21-23(19,20)13(14,15)16/h2-3,6-7H,4-5H2,1H3,(H,17,18).
What are the key properties of [3-(2-acetamidoethyl)-1-benzothiophen-5-yl] trifluoromethanesulfonate?
[3-(2-acetamidoethyl)-1-benzothiophen-5-yl] trifluoromethanesulfonate has a molecular weight of 367.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetamidoethyl)-1-benzothiophen-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18360698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).