disodium;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate

C54H46N8Na2O14S4 — CID 160603303

About disodium;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate

disodium;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate (PubChem CID 160603303) has the molecular formula C54H46N8Na2O14S4 and a molecular weight of 1205.25 g/mol. Its IUPAC name is disodium;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate.

Molecular Properties

• Compound Name: disodium;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate
• PubChem CID: 160603303
• Molecular Formula: C54H46N8Na2O14S4
• Molecular Weight: 1205.25 g/mol
• Exact Mass: 1204.18
• IUPAC Name: disodium;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate
• SMILES: COc1ccnc(CS(=O)c2nc3cc(-n4cccc4)ccc3n2SOOc2ccc(OCC(=O)[O-])cc2)c1C.COc1ccnc(CS(=O)c2nc3ccc(-n4cccc4)cc3n2SOOc2ccc(OCC(=O)[O-])cc2)c1C.[Na+].[Na+]
• InChI: InChI=1S/2C27H24N4O7S2.2Na/c1-18-23(28-12-11-25(18)35-2)17-40(34)27-29-22-15-19(30-13-3-4-14-30)5-10-24(22)31(27)39-38-37-21-8-6-20(7-9-21)36-16-26(32)33;1-18-23(28-12-11-25(18)35-2)17-40(34)27-29-22-10-5-19(30-13-3-4-14-30)15-24(22)31(27)39-38-37-21-8-6-20(7-9-21)36-16-26(32)33;;/h2*3-15H,16-17H2,1-2H3,(H,32,33);;/q;;2*+1/p-2
• InChIKey: REOBXWDFPQWIDJ-UHFFFAOYSA-L
• XLogP: 0.80
• TPSA: 259.52 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1205.25
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate?

The IUPAC name of disodium;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate (CID 160603303) is disodium;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate.

What is the SMILES notation for disodium;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate?

The canonical SMILES for disodium;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate is COc1ccnc(CS(=O)c2nc3cc(-n4cccc4)ccc3n2SOOc2ccc(OCC(=O)[O-])cc2)c1C.COc1ccnc(CS(=O)c2nc3ccc(-n4cccc4)cc3n2SOOc2ccc(OCC(=O)[O-])cc2)c1C.[Na+].[Na+].

What is the InChIKey of disodium;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate?

The InChIKey is REOBXWDFPQWIDJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H24N4O7S2.2Na/c1-18-23(28-12-11-25(18)35-2)17-40(34)27-29-22-15-19(30-13-3-4-14-30)5-10-24(22)31(27)39-38-37-21-8-6-20(7-9-21)36-16-26(32)33;1-18-23(28-12-11-25(18)35-2)17-40(34)27-29-22-10-5-19(30-13-3-4-14-30)15-24(22)31(27)39-38-37-21-8-6-20(7-9-21)36-16-26(32)33;;/h2*3-15H,16-17H2,1-2H3,(H,32,33);;/q;;2*+1/p-2.

What are the key properties of disodium;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate?

disodium;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate has a molecular weight of 1205.25 g/mol, XLogP of 0.80, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate;2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfanylperoxyphenoxy]acetate is sourced from PubChem (CID 160603303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).