[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine;2,2,2-trifluoroacetic acid

C13H10F3N3O3S — CID 68804740

IUPAC[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESNCc1nnc(-c2cc3ccccc3s2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H9N3OS.C2HF3O2/c12-6-10-13-14-11(15-10)9-5-7-3-1-2-4-8(7)16-9;3-2(4,5)1(6)7/h1-5H,6,12H2;(H,6,7)
InChIKeyIOFDSKOCUQDOFW-UHFFFAOYSA-N
MW345.30 g/mol
LogP3.04
Rot. Bonds2

About [5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine;2,2,2-trifluoroacetic acid

[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 68804740) has the molecular formula C13H10F3N3O3S and a molecular weight of 345.30 g/mol. Its IUPAC name is [5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID68804740
Molecular FormulaC13H10F3N3O3S
Molecular Weight345.30 g/mol
Exact Mass345.04
IUPAC Name[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESNCc1nnc(-c2cc3ccccc3s2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H9N3OS.C2HF3O2/c12-6-10-13-14-11(15-10)9-5-7-3-1-2-4-8(7)16-9;3-2(4,5)1(6)7/h1-5H,6,12H2;(H,6,7)
InChIKeyIOFDSKOCUQDOFW-UHFFFAOYSA-N
XLogP3.04
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[Fluoro(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 59556410
Ethyl 6-[fluoro(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylate
CID 68699248
2-(Difluoromethyl)-5-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]thiophen-2-yl]-1,3,4-oxadiazole
CID 170733979
4-[5-(1-Benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 11438623
2-(Benzo[b]thiophen-2-yl)-5-phenyl-1,3,4-oxadiazole
CID 101794982
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8233135
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8233136
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 8281518
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-1-benzothiophene-2-carboxylate
CID 8352472
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 8602092
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 8602093
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8648552

Frequently Asked Questions

What is the IUPAC name of [5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine;2,2,2-trifluoroacetic acid (CID 68804740) is [5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine;2,2,2-trifluoroacetic acid is NCc1nnc(-c2cc3ccccc3s2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of [5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is IOFDSKOCUQDOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS.C2HF3O2/c12-6-10-13-14-11(15-10)9-5-7-3-1-2-4-8(7)16-9;3-2(4,5)1(6)7/h1-5H,6,12H2;(H,6,7).
What are the key properties of [5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine;2,2,2-trifluoroacetic acid?
[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 345.30 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68804740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).