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

C23H21N3O2S — CID 52896518

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

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methoxybenzamide (PubChem CID 52896518) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methoxybenzamide
• PubChem CID: 52896518
• Molecular Formula: C23H21N3O2S
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.14
• IUPAC Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4[nH]2)CCCC3)c1
• InChI: InChI=1S/C23H21N3O2S/c1-28-15-8-6-7-14(13-15)22(27)26-23-20(16-9-2-5-12-19(16)29-23)21-24-17-10-3-4-11-18(17)25-21/h3-4,6-8,10-11,13H,2,5,9,12H2,1H3,(H,24,25)(H,26,27)
• InChIKey: CHALVHKVYMWHCI-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	5.43
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]-3-methoxybenzamide?

The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methoxybenzamide (CID 52896518) is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methoxybenzamide.

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

The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methoxybenzamide is COc1cccc(C(=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]-3-methoxybenzamide?

The InChIKey is CHALVHKVYMWHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-28-15-8-6-7-14(13-15)22(27)26-23-20(16-9-2-5-12-19(16)29-23)21-24-17-10-3-4-11-18(17)25-21/h3-4,6-8,10-11,13H,2,5,9,12H2,1H3,(H,24,25)(H,26,27).

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

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methoxybenzamide has a molecular weight of 403.51 g/mol, XLogP of 5.43, 4 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]-3-methoxybenzamide is sourced from PubChem (CID 52896518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).