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

C18H15N3O4S — CID 9212728

IUPAC(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c(OC)cc1/C=C(\C#N)c1nc(-c2cccs2)no1
InChIInChI=1S/C18H15N3O4S/c1-22-13-9-15(24-3)14(23-2)8-11(13)7-12(10-19)18-20-17(21-25-18)16-5-4-6-26-16/h4-9H,1-3H3/b12-7+
InChIKeyYLHYRDJXEZMJOS-KPKJPENVSA-N
MW369.40 g/mol
LogP3.89
Rot. Bonds6

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

(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 9212728) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is (E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID9212728
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c(OC)cc1/C=C(\C#N)c1nc(-c2cccs2)no1
InChIInChI=1S/C18H15N3O4S/c1-22-13-9-15(24-3)14(23-2)8-11(13)7-12(10-19)18-20-17(21-25-18)16-5-4-6-26-16/h4-9H,1-3H3/b12-7+
InChIKeyYLHYRDJXEZMJOS-KPKJPENVSA-N
XLogP3.89
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 9212599
(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-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 135577077
(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-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 9247762
(E)-3-(4-chloro-3-nitrophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 9212710
(NZ)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-(3,4,5-trimethoxyphenyl)methylidene]hydroxylamine
CID 137189891
5-[(Z)-1-chloro-2-thiophen-2-ylethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 9037450
3-[(Z)-2-chloro-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenol
CID 9037543
(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 126397411
(E)-2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 30963261

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 9212728) is (E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(OC)c(OC)cc1/C=C(\C#N)c1nc(-c2cccs2)no1.
What is the InChIKey of (E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is YLHYRDJXEZMJOS-KPKJPENVSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-22-13-9-15(24-3)14(23-2)8-11(13)7-12(10-19)18-20-17(21-25-18)16-5-4-6-26-16/h4-9H,1-3H3/b12-7+.
What are the key properties of (E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile?
(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 369.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 9212728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).