Benfotiamine

C₁₉H₂₃N₄O₆PS — CID 3032771

About Benfotiamine

Benfotiamine (PubChem CID 3032771) has the molecular formula C₁₉H₂₃N₄O₆PS and a molecular weight of 466.46 g/mol. Its IUPAC name is S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate.

Molecular Properties

• Compound Name: Benfotiamine
• PubChem CID: 3032771
• Molecular Formula: C₁₉H₂₃N₄O₆PS
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.11
• IUPAC Name: S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate
• SMILES: C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
• InChI: InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-
• InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
• XLogP: 2.63
• TPSA: 155.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Benfotiamine?

The IUPAC name of Benfotiamine (CID 3032771) is S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate.

What is the SMILES notation for Benfotiamine?

The canonical SMILES for Benfotiamine is C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N.

What is the InChIKey of Benfotiamine?

The InChIKey is BTNNPSLJPBRMLZ-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-.

What are the key properties of Benfotiamine?

Benfotiamine has a molecular weight of 466.46 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Benfotiamine is sourced from PubChem (CID 3032771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3032771 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 308 — approved-drug record (CC BY-SA 4.0)

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