5-fluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1-benzothiophene-2-carboxamide

C17H14FN5OS — CID 91813859

IUPAC5-fluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCc1cnc2ncnn2c1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C17H14FN5OS/c18-13-3-4-14-12(6-13)7-15(25-14)16(24)19-5-1-2-11-8-20-17-21-10-22-23(17)9-11/h3-4,6-10H,1-2,5H2,(H,19,24)
InChIKeyDSSWTKWELBDGPO-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.84
Rot. Bonds5

About 5-fluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1-benzothiophene-2-carboxamide

5-fluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1-benzothiophene-2-carboxamide (PubChem CID 91813859) has the molecular formula C17H14FN5OS and a molecular weight of 355.40 g/mol. Its IUPAC name is 5-fluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1-benzothiophene-2-carboxamide
PubChem CID91813859
Molecular FormulaC17H14FN5OS
Molecular Weight355.40 g/mol
Exact Mass355.09
IUPAC Name5-fluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCc1cnc2ncnn2c1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C17H14FN5OS/c18-13-3-4-14-12(6-13)7-15(25-14)16(24)19-5-1-2-11-8-20-17-21-10-22-23(17)9-11/h3-4,6-10H,1-2,5H2,(H,19,24)
InChIKeyDSSWTKWELBDGPO-UHFFFAOYSA-N
XLogP2.84
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-fluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1-benzothiophene-2-carboxamide (CID 91813859) is 5-fluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1-benzothiophene-2-carboxamide is O=C(NCCCc1cnc2ncnn2c1)c1cc2cc(F)ccc2s1.
What is the InChIKey of 5-fluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DSSWTKWELBDGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5OS/c18-13-3-4-14-12(6-13)7-15(25-14)16(24)19-5-1-2-11-8-20-17-21-10-22-23(17)9-11/h3-4,6-10H,1-2,5H2,(H,19,24).
What are the key properties of 5-fluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1-benzothiophene-2-carboxamide?
5-fluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91813859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).