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

C15H15F3N2O4S2 — CID 18360666

IUPAC[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate
SMILESC=CCNC(=O)NCCc1csc2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C15H15F3N2O4S2/c1-2-6-19-14(21)20-7-5-10-9-25-13-4-3-11(8-12(10)13)24-26(22,23)15(16,17)18/h2-4,8-9H,1,5-7H2,(H2,19,20,21)
InChIKeyUVKMXUZHYGMLRS-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.16
Rot. Bonds7

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

[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate (PubChem CID 18360666) has the molecular formula C15H15F3N2O4S2 and a molecular weight of 408.42 g/mol. Its IUPAC name is [3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate
PubChem CID18360666
Molecular FormulaC15H15F3N2O4S2
Molecular Weight408.42 g/mol
Exact Mass408.04
IUPAC Name[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate
SMILESC=CCNC(=O)NCCc1csc2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C15H15F3N2O4S2/c1-2-6-19-14(21)20-7-5-10-9-25-13-4-3-11(8-12(10)13)24-26(22,23)15(16,17)18/h2-4,8-9H,1,5-7H2,(H2,19,20,21)
InChIKeyUVKMXUZHYGMLRS-UHFFFAOYSA-N
XLogP3.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate (CID 18360666) is [3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate is C=CCNC(=O)NCCc1csc2ccc(OS(=O)(=O)C(F)(F)F)cc12.
What is the InChIKey of [3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate?
The InChIKey is UVKMXUZHYGMLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O4S2/c1-2-6-19-14(21)20-7-5-10-9-25-13-4-3-11(8-12(10)13)24-26(22,23)15(16,17)18/h2-4,8-9H,1,5-7H2,(H2,19,20,21).
What are the key properties of [3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate?
[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate has a molecular weight of 408.42 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18360666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).