(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile

C17H13N3O2S — CID 135577077

IUPAC(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2nc(-c3cccs3)no2)cc(C)c1O
InChIInChI=1S/C17H13N3O2S/c1-10-6-12(7-11(2)15(10)21)8-13(9-18)17-19-16(20-22-17)14-4-3-5-23-14/h3-8,21H,1-2H3/b13-8+
InChIKeyYTRVTNQWCVSPTH-MDWZMJQESA-N
MW323.38 g/mol
LogP4.18
Rot. Bonds3

About (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile

(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile (PubChem CID 135577077) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
PubChem CID135577077
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2nc(-c3cccs3)no2)cc(C)c1O
InChIInChI=1S/C17H13N3O2S/c1-10-6-12(7-11(2)15(10)21)8-13(9-18)17-19-16(20-22-17)14-4-3-5-23-14/h3-8,21H,1-2H3/b13-8+
InChIKeyYTRVTNQWCVSPTH-MDWZMJQESA-N
XLogP4.18
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-hydroxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 135577056
(E)-3-(3,4-dimethoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 9212599
(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 9212728
(E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 9212650
(E)-3-(4-chloro-3-nitrophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 9212710
(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 9247762
3-[(Z)-2-chloro-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenol
CID 9037543
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
5-[(Z)-1-chloro-2-thiophen-2-ylethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 9037450
2-[4-[(Z)-2-chloro-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]-2-methoxyphenoxy]acetonitrile
CID 9037579
3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxylic acid
CID 28806054
4-[(Z)-2-chloro-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethenyl]-2,6-dimethylphenol
CID 135574248

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile (CID 135577077) is (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile is Cc1cc(/C=C(\C#N)c2nc(-c3cccs3)no2)cc(C)c1O.
What is the InChIKey of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
The InChIKey is YTRVTNQWCVSPTH-MDWZMJQESA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-10-6-12(7-11(2)15(10)21)8-13(9-18)17-19-16(20-22-17)14-4-3-5-23-14/h3-8,21H,1-2H3/b13-8+.
What are the key properties of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile has a molecular weight of 323.38 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 135577077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).