N-[2-(5-fluoro-3H-benzimidazol-1-ium-1-yl)ethyl]-2-methyl-6-thieno[3,2-b]pyridin-7-yloxy-1-benzofuran-3-carboxamide

C26H20FN4O3S+ — CID 23572876

About N-[2-(5-fluoro-3H-benzimidazol-1-ium-1-yl)ethyl]-2-methyl-6-thieno[3,2-b]pyridin-7-yloxy-1-benzofuran-3-carboxamide

N-[2-(5-fluoro-3H-benzimidazol-1-ium-1-yl)ethyl]-2-methyl-6-thieno[3,2-b]pyridin-7-yloxy-1-benzofuran-3-carboxamide (PubChem CID 23572876) has the molecular formula C26H20FN4O3S+ and a molecular weight of 487.54 g/mol. Its IUPAC name is N-[2-(5-fluoro-3H-benzimidazol-1-ium-1-yl)ethyl]-2-methyl-6-thieno[3,2-b]pyridin-7-yloxy-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(5-fluoro-3H-benzimidazol-1-ium-1-yl)ethyl]-2-methyl-6-thieno[3,2-b]pyridin-7-yloxy-1-benzofuran-3-carboxamide
• PubChem CID: 23572876
• Molecular Formula: C26H20FN4O3S+
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.12
• IUPAC Name: N-[2-(5-fluoro-3H-benzimidazol-1-ium-1-yl)ethyl]-2-methyl-6-thieno[3,2-b]pyridin-7-yloxy-1-benzofuran-3-carboxamide
• SMILES: Cc1oc2cc(Oc3ccnc4ccsc34)ccc2c1C(=O)NCC[n+]1c[nH]c2cc(F)ccc21
• InChI: InChI=1S/C26H19FN4O3S/c1-15-24(26(32)29-9-10-31-14-30-20-12-16(27)2-5-21(20)31)18-4-3-17(13-23(18)33-15)34-22-6-8-28-19-7-11-35-25(19)22/h2-8,11-14H,9-10H2,1H3,(H,29,32)/p+1
• InChIKey: XKRYWFMZWZELRN-UHFFFAOYSA-O
• XLogP: 5.48
• TPSA: 84.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-3H-benzimidazol-1-ium-1-yl)ethyl]-2-methyl-6-thieno[3,2-b]pyridin-7-yloxy-1-benzofuran-3-carboxamide?

The IUPAC name of N-[2-(5-fluoro-3H-benzimidazol-1-ium-1-yl)ethyl]-2-methyl-6-thieno[3,2-b]pyridin-7-yloxy-1-benzofuran-3-carboxamide (CID 23572876) is N-[2-(5-fluoro-3H-benzimidazol-1-ium-1-yl)ethyl]-2-methyl-6-thieno[3,2-b]pyridin-7-yloxy-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-[2-(5-fluoro-3H-benzimidazol-1-ium-1-yl)ethyl]-2-methyl-6-thieno[3,2-b]pyridin-7-yloxy-1-benzofuran-3-carboxamide?

The canonical SMILES for N-[2-(5-fluoro-3H-benzimidazol-1-ium-1-yl)ethyl]-2-methyl-6-thieno[3,2-b]pyridin-7-yloxy-1-benzofuran-3-carboxamide is Cc1oc2cc(Oc3ccnc4ccsc34)ccc2c1C(=O)NCC[n+]1c[nH]c2cc(F)ccc21.

What is the InChIKey of N-[2-(5-fluoro-3H-benzimidazol-1-ium-1-yl)ethyl]-2-methyl-6-thieno[3,2-b]pyridin-7-yloxy-1-benzofuran-3-carboxamide?

The InChIKey is XKRYWFMZWZELRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H19FN4O3S/c1-15-24(26(32)29-9-10-31-14-30-20-12-16(27)2-5-21(20)31)18-4-3-17(13-23(18)33-15)34-22-6-8-28-19-7-11-35-25(19)22/h2-8,11-14H,9-10H2,1H3,(H,29,32)/p+1.

What are the key properties of N-[2-(5-fluoro-3H-benzimidazol-1-ium-1-yl)ethyl]-2-methyl-6-thieno[3,2-b]pyridin-7-yloxy-1-benzofuran-3-carboxamide?

N-[2-(5-fluoro-3H-benzimidazol-1-ium-1-yl)ethyl]-2-methyl-6-thieno[3,2-b]pyridin-7-yloxy-1-benzofuran-3-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-fluoro-3H-benzimidazol-1-ium-1-yl)ethyl]-2-methyl-6-thieno[3,2-b]pyridin-7-yloxy-1-benzofuran-3-carboxamide is sourced from PubChem (CID 23572876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).