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

C17H13N3O3S — CID 9212599

IUPAC(E)-3-(3,4-dimethoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2nc(-c3cccs3)no2)cc1OC
InChIInChI=1S/C17H13N3O3S/c1-21-13-6-5-11(9-14(13)22-2)8-12(10-18)17-19-16(20-23-17)15-4-3-7-24-15/h3-9H,1-2H3/b12-8+
InChIKeyFJGBDZDPHQHVNJ-XYOKQWHBSA-N
MW339.38 g/mol
LogP3.88
Rot. Bonds5

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

(E)-3-(3,4-dimethoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile (PubChem CID 9212599) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
PubChem CID9212599
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2nc(-c3cccs3)no2)cc1OC
InChIInChI=1S/C17H13N3O3S/c1-21-13-6-5-11(9-14(13)22-2)8-12(10-18)17-19-16(20-23-17)15-4-3-7-24-15/h3-9H,1-2H3/b12-8+
InChIKeyFJGBDZDPHQHVNJ-XYOKQWHBSA-N
XLogP3.88
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 9212650
(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-hydroxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 135577056
2-[4-[(Z)-2-chloro-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]-2-methoxyphenoxy]acetonitrile
CID 9037579
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 135577077
(E)-3-(4-chloro-3-nitrophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 9212710
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 112538626
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529297
(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
(E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 18864240
(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 21231282

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile (CID 9212599) is (E)-3-(3,4-dimethoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)c2nc(-c3cccs3)no2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
The InChIKey is FJGBDZDPHQHVNJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-21-13-6-5-11(9-14(13)22-2)8-12(10-18)17-19-16(20-23-17)15-4-3-7-24-15/h3-9H,1-2H3/b12-8+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
(E)-3-(3,4-dimethoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile has a molecular weight of 339.38 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 9212599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).