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

C12H13N3OS — CID 79213402

IUPAC1-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCC(N)c1nnc(C2CSc3ccccc32)o1
InChIInChI=1S/C12H13N3OS/c1-7(13)11-14-15-12(16-11)9-6-17-10-5-3-2-4-8(9)10/h2-5,7,9H,6,13H2,1H3
InChIKeyJCYNKAQABGYGLD-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.33
Rot. Bonds2

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

1-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 79213402) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID79213402
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name1-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCC(N)c1nnc(C2CSc3ccccc32)o1
InChIInChI=1S/C12H13N3OS/c1-7(13)11-14-15-12(16-11)9-6-17-10-5-3-2-4-8(9)10/h2-5,7,9H,6,13H2,1H3
InChIKeyJCYNKAQABGYGLD-UHFFFAOYSA-N
XLogP2.33
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of 1-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 79213402) is 1-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for 1-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for 1-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine is CC(N)c1nnc(C2CSc3ccccc32)o1.
What is the InChIKey of 1-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is JCYNKAQABGYGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-7(13)11-14-15-12(16-11)9-6-17-10-5-3-2-4-8(9)10/h2-5,7,9H,6,13H2,1H3.
What are the key properties of 1-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
1-[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 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 79213402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).