sodium 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-2-ide

C19H17N4NaO2S — CID 170920281

About sodium 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-2-ide

sodium 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-2-ide (PubChem CID 170920281) has the molecular formula C19H17N4NaO2S and a molecular weight of 388.43 g/mol. Its IUPAC name is sodium 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-2-ide.

Molecular Properties

• Compound Name: sodium 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-2-ide
• PubChem CID: 170920281
• Molecular Formula: C19H17N4NaO2S
• Molecular Weight: 388.43 g/mol
• Exact Mass: 388.10
• IUPAC Name: sodium 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-2-ide
• SMILES: COc1ccnc(CS(=O)[c-]2nc3ccc(-n4cccc4)cc3n2)c1C.[Na+]
• InChI: InChI=1S/C19H17N4O2S.Na/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23;/h3-11H,12H2,1-2H3;/q-1;+1
• InChIKey: ZQGDDMFDBZPGCD-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 69.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.43
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-2-ide?

The IUPAC name of sodium 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-2-ide (CID 170920281) is sodium 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-2-ide.

What is the SMILES notation for sodium 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-2-ide?

The canonical SMILES for sodium 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-2-ide is COc1ccnc(CS(=O)[c-]2nc3ccc(-n4cccc4)cc3n2)c1C.[Na+].

What is the InChIKey of sodium 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-2-ide?

The InChIKey is ZQGDDMFDBZPGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N4O2S.Na/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23;/h3-11H,12H2,1-2H3;/q-1;+1.

What are the key properties of sodium 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-2-ide?

sodium 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-2-ide has a molecular weight of 388.43 g/mol, XLogP of 0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-2-ide is sourced from PubChem (CID 170920281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).