sodium 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate

C32H33N2NaO7S — CID 159346738

About sodium 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate

sodium 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 159346738) has the molecular formula C32H33N2NaO7S and a molecular weight of 612.68 g/mol. Its IUPAC name is sodium 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: sodium 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 159346738
• Molecular Formula: C32H33N2NaO7S
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.19
• IUPAC Name: sodium 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: CCc1nc2c(OCCCS(C)(=O)=O)cccc2n1-c1cccc2c1OC[C@H]2Cc1ccc2c(c1)OC[C@H]2CC(=O)[O-].[Na+]
• InChI: InChI=1S/C32H34N2O7S.Na/c1-3-29-33-31-25(8-5-10-27(31)39-13-6-14-42(2,37)38)34(29)26-9-4-7-24-21(19-41-32(24)26)15-20-11-12-23-22(17-30(35)36)18-40-28(23)16-20;/h4-5,7-12,16,21-22H,3,6,13-15,17-19H2,1-2H3,(H,35,36);/q;+1/p-1/t21-,22-;/m1./s1
• InChIKey: LGUYVMJYKVUBCK-HLUKFBSCSA-M
• XLogP: 0.74
• TPSA: 119.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of sodium 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 159346738) is sodium 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for sodium 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for sodium 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate is CCc1nc2c(OCCCS(C)(=O)=O)cccc2n1-c1cccc2c1OC[C@H]2Cc1ccc2c(c1)OC[C@H]2CC(=O)[O-].[Na+].

What is the InChIKey of sodium 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is LGUYVMJYKVUBCK-HLUKFBSCSA-M. The full InChI is InChI=1S/C32H34N2O7S.Na/c1-3-29-33-31-25(8-5-10-27(31)39-13-6-14-42(2,37)38)34(29)26-9-4-7-24-21(19-41-32(24)26)15-20-11-12-23-22(17-30(35)36)18-40-28(23)16-20;/h4-5,7-12,16,21-22H,3,6,13-15,17-19H2,1-2H3,(H,35,36);/q;+1/p-1/t21-,22-;/m1./s1.

What are the key properties of sodium 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate?

sodium 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 612.68 g/mol, XLogP of 0.74, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 159346738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).