(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile

C17H13N3O2S — CID 9247762

About (E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile

(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile (PubChem CID 9247762) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is (E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
• PubChem CID: 9247762
• Molecular Formula: C17H13N3O2S
• Molecular Weight: 323.38 g/mol
• Exact Mass: 323.07
• IUPAC Name: (E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
• SMILES: C[C@H]1C[C@@H]1c1ccc(/C=C(\C#N)c2nc(-c3cccs3)no2)o1
• InChI: InChI=1S/C17H13N3O2S/c1-10-7-13(10)14-5-4-12(21-14)8-11(9-18)17-19-16(20-22-17)15-3-2-6-23-15/h2-6,8,10,13H,7H2,1H3/b11-8+/t10-,13-/m0/s1
• InChIKey: DFQIOWUZHPZVMF-SYBXUWECSA-N
• XLogP: 4.58
• TPSA: 75.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.38
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?

The IUPAC name of (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) is (E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile is C[C@H]1C[C@@H]1c1ccc(/C=C(\C#N)c2nc(-c3cccs3)no2)o1.

What is the InChIKey of (E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?

The InChIKey is DFQIOWUZHPZVMF-SYBXUWECSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-10-7-13(10)14-5-4-12(21-14)8-11(9-18)17-19-16(20-22-17)15-3-2-6-23-15/h2-6,8,10,13H,7H2,1H3/b11-8+/t10-,13-/m0/s1.

What are the key properties of (E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?

(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]-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 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 9247762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).