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

C10H8Br2N2O3S — CID 80537709

IUPAC4-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(-c2cc(Br)c(Br)s2)o1
InChIInChI=1S/C10H8Br2N2O3S/c11-5-4-6(18-9(5)12)10-14-13-7(17-10)2-1-3-8(15)16/h4H,1-3H2,(H,15,16)
InChIKeyOTPQYBDBXRIHMZ-UHFFFAOYSA-N
MW396.06 g/mol
LogP3.73
Rot. Bonds5

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

4-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 80537709) has the molecular formula C10H8Br2N2O3S and a molecular weight of 396.06 g/mol. Its IUPAC name is 4-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID80537709
Molecular FormulaC10H8Br2N2O3S
Molecular Weight396.06 g/mol
Exact Mass393.86
IUPAC Name4-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(-c2cc(Br)c(Br)s2)o1
InChIInChI=1S/C10H8Br2N2O3S/c11-5-4-6(18-9(5)12)10-14-13-7(17-10)2-1-3-8(15)16/h4H,1-3H2,(H,15,16)
InChIKeyOTPQYBDBXRIHMZ-UHFFFAOYSA-N
XLogP3.73
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.06
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 61406569
4-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 81296148
4-[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929249
4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 114018570
5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 81296241
4-[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929793
4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 107940452
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929386
4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54930125
5-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 107953342
2-(5-bromo-4-methylthiophen-2-yl)-5-(3-chloropropyl)-1,3,4-oxadiazole
CID 79981773

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 80537709) is 4-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid is O=C(O)CCCc1nnc(-c2cc(Br)c(Br)s2)o1.
What is the InChIKey of 4-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is OTPQYBDBXRIHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2N2O3S/c11-5-4-6(18-9(5)12)10-14-13-7(17-10)2-1-3-8(15)16/h4H,1-3H2,(H,15,16).
What are the key properties of 4-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 396.06 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 80537709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).