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

C23H23N5O3S2 — CID 55666422

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

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide (PubChem CID 55666422) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide
• PubChem CID: 55666422
• Molecular Formula: C23H23N5O3S2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.12
• IUPAC Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide
• SMILES: CN(CC(=O)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C23H23N5O3S2/c1-28(33(30,31)15-7-6-12-24-13-15)14-20(29)27-23-21(16-8-2-5-11-19(16)32-23)22-25-17-9-3-4-10-18(17)26-22/h3-4,6-7,9-10,12-13H,2,5,8,11,14H2,1H3,(H,25,26)(H,27,29)
• InChIKey: OLIPEGVQDXPLPM-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[methyl(pyridin-3-ylsulfonyl)amino]acetamide?

The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide (CID 55666422) is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide.

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

The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide is CN(CC(=O)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)S(=O)(=O)c1cccnc1.

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

The InChIKey is OLIPEGVQDXPLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c1-28(33(30,31)15-7-6-12-24-13-15)14-20(29)27-23-21(16-8-2-5-11-19(16)32-23)22-25-17-9-3-4-10-18(17)26-22/h3-4,6-7,9-10,12-13H,2,5,8,11,14H2,1H3,(H,25,26)(H,27,29).

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

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide has a molecular weight of 481.60 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-[methyl(pyridin-3-ylsulfonyl)amino]acetamide is sourced from PubChem (CID 55666422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).