2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile

C26H21N5OS — CID 3253049

About 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile (PubChem CID 3253049) has the molecular formula C26H21N5OS and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile
• PubChem CID: 3253049
• Molecular Formula: C26H21N5OS
• Molecular Weight: 451.56 g/mol
• Exact Mass: 451.15
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile
• SMILES: N#CC(=C(O)CSc1nc2ccccc2n1CCc1ccccc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C26H21N5OS/c27-16-19(25-28-20-10-4-5-11-21(20)29-25)24(32)17-33-26-30-22-12-6-7-13-23(22)31(26)15-14-18-8-2-1-3-9-18/h1-13,32H,14-15,17H2,(H,28,29)
• InChIKey: CVYJTGDDPLRPCL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 90.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile (CID 3253049) is 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile is N#CC(=C(O)CSc1nc2ccccc2n1CCc1ccccc1)c1nc2ccccc2[nH]1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile?

The InChIKey is CVYJTGDDPLRPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5OS/c27-16-19(25-28-20-10-4-5-11-21(20)29-25)24(32)17-33-26-30-22-12-6-7-13-23(22)31(26)15-14-18-8-2-1-3-9-18/h1-13,32H,14-15,17H2,(H,28,29).

What are the key properties of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile?

2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile has a molecular weight of 451.56 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile is sourced from PubChem (CID 3253049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).