2-(carboxymethoxy)-5-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid

C26H25N3O10S2 — CID 20786529

About 2-(carboxymethoxy)-5-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid

2-(carboxymethoxy)-5-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid (PubChem CID 20786529) has the molecular formula C26H25N3O10S2 and a molecular weight of 603.63 g/mol. Its IUPAC name is 2-(carboxymethoxy)-5-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid.

Molecular Properties

• Compound Name: 2-(carboxymethoxy)-5-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid
• PubChem CID: 20786529
• Molecular Formula: C26H25N3O10S2
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.10
• IUPAC Name: 2-(carboxymethoxy)-5-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid
• SMILES: COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)c(C(=O)O)c1
• InChI: InChI=1S/C26H25N3O10S2/c1-14-11-27-20(15(2)24(14)38-4)13-40(34)26-28-19-9-16(37-3)5-7-21(19)29(26)41(35,36)17-6-8-22(39-12-23(30)31)18(10-17)25(32)33/h5-11H,12-13H2,1-4H3,(H,30,31)(H,32,33)
• InChIKey: NSPMIPHYCZNMLR-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 184.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)-5-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid?

The IUPAC name of 2-(carboxymethoxy)-5-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid (CID 20786529) is 2-(carboxymethoxy)-5-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid.

What is the SMILES notation for 2-(carboxymethoxy)-5-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid?

The canonical SMILES for 2-(carboxymethoxy)-5-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid is COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)c(C(=O)O)c1.

What is the InChIKey of 2-(carboxymethoxy)-5-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid?

The InChIKey is NSPMIPHYCZNMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O10S2/c1-14-11-27-20(15(2)24(14)38-4)13-40(34)26-28-19-9-16(37-3)5-7-21(19)29(26)41(35,36)17-6-8-22(39-12-23(30)31)18(10-17)25(32)33/h5-11H,12-13H2,1-4H3,(H,30,31)(H,32,33).

What are the key properties of 2-(carboxymethoxy)-5-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid?

2-(carboxymethoxy)-5-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid has a molecular weight of 603.63 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(carboxymethoxy)-5-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 20786529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).