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

C24H20N4O2S — CID 112767033

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

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-cyanophenoxy)acetamide (PubChem CID 112767033) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-cyanophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-cyanophenoxy)acetamide
• PubChem CID: 112767033
• Molecular Formula: C24H20N4O2S
• Molecular Weight: 428.52 g/mol
• Exact Mass: 428.13
• IUPAC Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-cyanophenoxy)acetamide
• SMILES: N#Cc1ccccc1OCC(=O)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2
• InChI: InChI=1S/C24H20N4O2S/c25-13-15-7-1-5-11-19(15)30-14-21(29)28-24-22(16-8-2-6-12-20(16)31-24)23-26-17-9-3-4-10-18(17)27-23/h1,3-5,7,9-11H,2,6,8,12,14H2,(H,26,27)(H,28,29)
• InChIKey: SFLPIRYLDWDEMG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 90.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.52
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2-cyanophenoxy)acetamide?

The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-cyanophenoxy)acetamide (CID 112767033) is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-cyanophenoxy)acetamide.

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

The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-cyanophenoxy)acetamide is N#Cc1ccccc1OCC(=O)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2.

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

The InChIKey is SFLPIRYLDWDEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c25-13-15-7-1-5-11-19(15)30-14-21(29)28-24-22(16-8-2-6-12-20(16)31-24)23-26-17-9-3-4-10-18(17)27-23/h1,3-5,7,9-11H,2,6,8,12,14H2,(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-(2-cyanophenoxy)acetamide?

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-cyanophenoxy)acetamide has a molecular weight of 428.52 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-cyanophenoxy)acetamide is sourced from PubChem (CID 112767033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).