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

C25H25N3O2S — CID 18279528

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

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,5-dimethylphenoxy)acetamide (PubChem CID 18279528) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,5-dimethylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,5-dimethylphenoxy)acetamide
• PubChem CID: 18279528
• Molecular Formula: C25H25N3O2S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.17
• IUPAC Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,5-dimethylphenoxy)acetamide
• SMILES: Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2-c2nc4ccccc4[nH]2)CCCC3)c1
• InChI: InChI=1S/C25H25N3O2S/c1-15-11-16(2)13-17(12-15)30-14-22(29)28-25-23(18-7-3-6-10-21(18)31-25)24-26-19-8-4-5-9-20(19)27-24/h4-5,8-9,11-13H,3,6-7,10,14H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: UCOJFZQBXNFVPG-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,5-dimethylphenoxy)acetamide (CID 18279528) is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,5-dimethylphenoxy)acetamide.

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

The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,5-dimethylphenoxy)acetamide is Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2-c2nc4ccccc4[nH]2)CCCC3)c1.

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

The InChIKey is UCOJFZQBXNFVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-15-11-16(2)13-17(12-15)30-14-22(29)28-25-23(18-7-3-6-10-21(18)31-25)24-26-19-8-4-5-9-20(19)27-24/h4-5,8-9,11-13H,3,6-7,10,14H2,1-2H3,(H,26,27)(H,28,29).

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

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,5-dimethylphenoxy)acetamide has a molecular weight of 431.56 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 18279528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).