(5-fluoro-1-benzothiophen-2-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone

C15H13FN4OS — CID 121150893

IUPAC(5-fluoro-1-benzothiophen-2-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc2cc(F)ccc2s1)N1CCC(n2ccnn2)C1
InChIInChI=1S/C15H13FN4OS/c16-11-1-2-13-10(7-11)8-14(22-13)15(21)19-5-3-12(9-19)20-6-4-17-18-20/h1-2,4,6-8,12H,3,5,9H2
InChIKeyLYTKJQOVYITAAY-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.72
Rot. Bonds2

About (5-fluoro-1-benzothiophen-2-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone

(5-fluoro-1-benzothiophen-2-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 121150893) has the molecular formula C15H13FN4OS and a molecular weight of 316.36 g/mol. Its IUPAC name is (5-fluoro-1-benzothiophen-2-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-1-benzothiophen-2-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID121150893
Molecular FormulaC15H13FN4OS
Molecular Weight316.36 g/mol
Exact Mass316.08
IUPAC Name(5-fluoro-1-benzothiophen-2-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc2cc(F)ccc2s1)N1CCC(n2ccnn2)C1
InChIInChI=1S/C15H13FN4OS/c16-11-1-2-13-10(7-11)8-14(22-13)15(21)19-5-3-12(9-19)20-6-4-17-18-20/h1-2,4,6-8,12H,3,5,9H2
InChIKeyLYTKJQOVYITAAY-UHFFFAOYSA-N
XLogP2.72
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1-benzothiophen-2-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-fluoro-1-benzothiophen-2-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone (CID 121150893) is (5-fluoro-1-benzothiophen-2-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-1-benzothiophen-2-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-fluoro-1-benzothiophen-2-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone is O=C(c1cc2cc(F)ccc2s1)N1CCC(n2ccnn2)C1.
What is the InChIKey of (5-fluoro-1-benzothiophen-2-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is LYTKJQOVYITAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4OS/c16-11-1-2-13-10(7-11)8-14(22-13)15(21)19-5-3-12(9-19)20-6-4-17-18-20/h1-2,4,6-8,12H,3,5,9H2.
What are the key properties of (5-fluoro-1-benzothiophen-2-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
(5-fluoro-1-benzothiophen-2-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 316.36 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1-benzothiophen-2-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 121150893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).