6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid

C33H31N3O11S — CID 67707184

About 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid

6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid (PubChem CID 67707184) has the molecular formula C33H31N3O11S and a molecular weight of 677.69 g/mol. Its IUPAC name is 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid.

Molecular Properties

• Compound Name: 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid
• PubChem CID: 67707184
• Molecular Formula: C33H31N3O11S
• Molecular Weight: 677.69 g/mol
• Exact Mass: 677.17
• IUPAC Name: 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid
• SMILES: COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.O=C(O)c1ccccc1C(=O)O.O=C(O)c1ccccc1C(=O)O
• InChI: InChI=1S/C17H19N3O3S.2C8H6O4/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;2*9-7(10)5-3-1-2-4-6(5)8(11)12/h5-8H,9H2,1-4H3,(H,19,20);2*1-4H,(H,9,10)(H,11,12)
• InChIKey: JITFYPQIBHASOL-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 226.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.69
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid?

The IUPAC name of 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid (CID 67707184) is 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid.

What is the SMILES notation for 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid?

The canonical SMILES for 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid is COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.O=C(O)c1ccccc1C(=O)O.O=C(O)c1ccccc1C(=O)O.

What is the InChIKey of 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid?

The InChIKey is JITFYPQIBHASOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S.2C8H6O4/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;2*9-7(10)5-3-1-2-4-6(5)8(11)12/h5-8H,9H2,1-4H3,(H,19,20);2*1-4H,(H,9,10)(H,11,12).

What are the key properties of 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid?

6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid has a molecular weight of 677.69 g/mol, XLogP of 5.07, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid is sourced from PubChem (CID 67707184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).