4-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid

C14H12N2O3S — CID 61406569

IUPAC4-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(-c2cc3ccccc3s2)o1
InChIInChI=1S/C14H12N2O3S/c17-13(18)7-3-6-12-15-16-14(19-12)11-8-9-4-1-2-5-10(9)20-11/h1-2,4-5,8H,3,6-7H2,(H,17,18)
InChIKeyRHNFAXKLBUEEBH-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.36
Rot. Bonds5

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

4-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 61406569) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID61406569
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name4-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(-c2cc3ccccc3s2)o1
InChIInChI=1S/C14H12N2O3S/c17-13(18)7-3-6-12-15-16-14(19-12)11-8-9-4-1-2-5-10(9)20-11/h1-2,4-5,8H,3,6-7H2,(H,17,18)
InChIKeyRHNFAXKLBUEEBH-UHFFFAOYSA-N
XLogP3.36
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 61406569) is 4-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid is O=C(O)CCCc1nnc(-c2cc3ccccc3s2)o1.
What is the InChIKey of 4-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is RHNFAXKLBUEEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c17-13(18)7-3-6-12-15-16-14(19-12)11-8-9-4-1-2-5-10(9)20-11/h1-2,4-5,8H,3,6-7H2,(H,17,18).
What are the key properties of 4-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 288.33 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 61406569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).