2-(4-acetylphenoxy)-N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C25H23N3O3S — CID 2109125

About 2-(4-acetylphenoxy)-N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

2-(4-acetylphenoxy)-N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 2109125) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-(4-acetylphenoxy)-N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-acetylphenoxy)-N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• PubChem CID: 2109125
• Molecular Formula: C25H23N3O3S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.15
• IUPAC Name: 2-(4-acetylphenoxy)-N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• SMILES: CC(=O)c1ccc(OCC(=O)Nc2sc3c(c2-c2nc4ccccc4[nH]2)CCCC3)cc1
• InChI: InChI=1S/C25H23N3O3S/c1-15(29)16-10-12-17(13-11-16)31-14-22(30)28-25-23(18-6-2-5-9-21(18)32-25)24-26-19-7-3-4-8-20(19)27-24/h3-4,7-8,10-13H,2,5-6,9,14H2,1H3,(H,26,27)(H,28,30)
• InChIKey: IJDHVENUEVFPLA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenoxy)-N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The IUPAC name of 2-(4-acetylphenoxy)-N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 2109125) is 2-(4-acetylphenoxy)-N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

What is the SMILES notation for 2-(4-acetylphenoxy)-N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The canonical SMILES for 2-(4-acetylphenoxy)-N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is CC(=O)c1ccc(OCC(=O)Nc2sc3c(c2-c2nc4ccccc4[nH]2)CCCC3)cc1.

What is the InChIKey of 2-(4-acetylphenoxy)-N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The InChIKey is IJDHVENUEVFPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-15(29)16-10-12-17(13-11-16)31-14-22(30)28-25-23(18-6-2-5-9-21(18)32-25)24-26-19-7-3-4-8-20(19)27-24/h3-4,7-8,10-13H,2,5-6,9,14H2,1H3,(H,26,27)(H,28,30).

What are the key properties of 2-(4-acetylphenoxy)-N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

2-(4-acetylphenoxy)-N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 445.54 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylphenoxy)-N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 2109125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).