(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile

C22H17N3O2S — CID 21231282

About (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile (PubChem CID 21231282) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile
• PubChem CID: 21231282
• Molecular Formula: C22H17N3O2S
• Molecular Weight: 387.46 g/mol
• Exact Mass: 387.10
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile
• SMILES: COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1cccs1
• InChI: InChI=1S/C22H17N3O2S/c1-26-21-12-15(8-9-20(21)27-14-17-5-4-10-28-17)11-16(13-23)22-24-18-6-2-3-7-19(18)25-22/h2-12H,14H2,1H3,(H,24,25)/b16-11+
• InChIKey: WWAZIXJDNSNJAT-LFIBNONCSA-N
• XLogP: 5.28
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.46
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile (CID 21231282) is (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile is COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1cccs1.

What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile?

The InChIKey is WWAZIXJDNSNJAT-LFIBNONCSA-N. The full InChI is InChI=1S/C22H17N3O2S/c1-26-21-12-15(8-9-20(21)27-14-17-5-4-10-28-17)11-16(13-23)22-24-18-6-2-3-7-19(18)25-22/h2-12H,14H2,1H3,(H,24,25)/b16-11+.

What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile?

(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile has a molecular weight of 387.46 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 21231282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).