2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine

C12H13N3OS — CID 79213260

IUPAC2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESNCCc1nnc(C2CSc3ccccc32)o1
InChIInChI=1S/C12H13N3OS/c13-6-5-11-14-15-12(16-11)9-7-17-10-4-2-1-3-8(9)10/h1-4,9H,5-7,13H2
InChIKeyDGFRNMZKCYOAMV-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.81
Rot. Bonds3

About 2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine

2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 79213260) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID79213260
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESNCCc1nnc(C2CSc3ccccc32)o1
InChIInChI=1S/C12H13N3OS/c13-6-5-11-14-15-12(16-11)9-7-17-10-4-2-1-3-8(9)10/h1-4,9H,5-7,13H2
InChIKeyDGFRNMZKCYOAMV-UHFFFAOYSA-N
XLogP1.81
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 79213260) is 2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine is NCCc1nnc(C2CSc3ccccc32)o1.
What is the InChIKey of 2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is DGFRNMZKCYOAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c13-6-5-11-14-15-12(16-11)9-7-17-10-4-2-1-3-8(9)10/h1-4,9H,5-7,13H2.
What are the key properties of 2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 247.32 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 79213260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).