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

C25H24N3O8S2- — CID 58999245

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

4-methoxy-3-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate (PubChem CID 58999245) has the molecular formula C25H24N3O8S2- and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-methoxy-3-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate.

Molecular Properties

• Compound Name: 4-methoxy-3-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate
• PubChem CID: 58999245
• Molecular Formula: C25H24N3O8S2-
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.10
• IUPAC Name: 4-methoxy-3-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate
• SMILES: COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1cc(C(=O)[O-])ccc1OC
• InChI: InChI=1S/C25H25N3O8S2/c1-14-12-26-19(15(2)23(14)36-5)13-37(31)25-27-18-11-17(34-3)7-8-20(18)28(25)38(32,33)22-10-16(24(29)30)6-9-21(22)35-4/h6-12H,13H2,1-5H3,(H,29,30)/p-1
• InChIKey: QTPMRTREOKBWBS-UHFFFAOYSA-M
• XLogP: 1.98
• TPSA: 149.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-methoxy-3-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate (CID 58999245) is 4-methoxy-3-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate.

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

The canonical SMILES for 4-methoxy-3-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate is COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1cc(C(=O)[O-])ccc1OC.

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

The InChIKey is QTPMRTREOKBWBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N3O8S2/c1-14-12-26-19(15(2)23(14)36-5)13-37(31)25-27-18-11-17(34-3)7-8-20(18)28(25)38(32,33)22-10-16(24(29)30)6-9-21(22)35-4/h6-12H,13H2,1-5H3,(H,29,30)/p-1.

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

4-methoxy-3-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate has a molecular weight of 558.61 g/mol, XLogP of 1.98, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-3-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate is sourced from PubChem (CID 58999245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).