5-fluoro-N-[2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide

C13H11FN4OS — CID 121177214

IUPAC5-fluoro-N-[2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCn1nccn1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C13H11FN4OS/c14-10-1-2-11-9(7-10)8-12(20-11)13(19)15-5-6-18-16-3-4-17-18/h1-4,7-8H,5-6H2,(H,15,19)
InChIKeyPJJFLTYMAMDRKE-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.06
Rot. Bonds4

About 5-fluoro-N-[2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide

5-fluoro-N-[2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 121177214) has the molecular formula C13H11FN4OS and a molecular weight of 290.32 g/mol. Its IUPAC name is 5-fluoro-N-[2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID121177214
Molecular FormulaC13H11FN4OS
Molecular Weight290.32 g/mol
Exact Mass290.06
IUPAC Name5-fluoro-N-[2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCn1nccn1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C13H11FN4OS/c14-10-1-2-11-9(7-10)8-12(20-11)13(19)15-5-6-18-16-3-4-17-18/h1-4,7-8H,5-6H2,(H,15,19)
InChIKeyPJJFLTYMAMDRKE-UHFFFAOYSA-N
XLogP2.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-fluoro-N-[2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide (CID 121177214) is 5-fluoro-N-[2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide is O=C(NCCn1nccn1)c1cc2cc(F)ccc2s1.
What is the InChIKey of 5-fluoro-N-[2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PJJFLTYMAMDRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4OS/c14-10-1-2-11-9(7-10)8-12(20-11)13(19)15-5-6-18-16-3-4-17-18/h1-4,7-8H,5-6H2,(H,15,19).
What are the key properties of 5-fluoro-N-[2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
5-fluoro-N-[2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 290.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 121177214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).