5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile

C13H7N3O3S — CID 136889611

IUPAC5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(O)c(O)c3)no2)s1
InChIInChI=1S/C13H7N3O3S/c14-6-8-2-4-11(20-8)13-15-12(16-19-13)7-1-3-9(17)10(18)5-7/h1-5,17-18H
InChIKeyGLASJXMMFUJUNU-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.75
Rot. Bonds2

About 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile

5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile (PubChem CID 136889611) has the molecular formula C13H7N3O3S and a molecular weight of 285.28 g/mol. Its IUPAC name is 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
PubChem CID136889611
Molecular FormulaC13H7N3O3S
Molecular Weight285.28 g/mol
Exact Mass285.02
IUPAC Name5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(O)c(O)c3)no2)s1
InChIInChI=1S/C13H7N3O3S/c14-6-8-2-4-11(20-8)13-15-12(16-19-13)7-1-3-9(17)10(18)5-7/h1-5,17-18H
InChIKeyGLASJXMMFUJUNU-UHFFFAOYSA-N
XLogP2.75
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-[3-(3-fluoro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
CID 136871100
5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiophene-2-carbonitrile
CID 103734590
5-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
CID 106525170
5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 136889617
5-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
CID 104676908
5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
CID 104677138
5-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
CID 106527814
4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904405
5-(3-butyl-1,2,4-oxadiazol-5-yl)thiophene-2-carbonitrile
CID 103734562
4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888853
4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136938627
4-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888916

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile (CID 136889611) is 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile is N#Cc1ccc(-c2nc(-c3ccc(O)c(O)c3)no2)s1.
What is the InChIKey of 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile?
The InChIKey is GLASJXMMFUJUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O3S/c14-6-8-2-4-11(20-8)13-15-12(16-19-13)7-1-3-9(17)10(18)5-7/h1-5,17-18H.
What are the key properties of 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile?
5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile has a molecular weight of 285.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 136889611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).