[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl 6,7-dihydro-1H-furo[2,3-f]benzimidazole-2-sulfonate

C20H23N3O6S — CID 89258308

IUPAC[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl 6,7-dihydro-1H-furo[2,3-f]benzimidazole-2-sulfonate
SMILESCOCCCOc1ccnc(COS(=O)(=O)c2nc3cc4c(cc3[nH]2)CCO4)c1C
InChIInChI=1S/C20H23N3O6S/c1-13-17(21-6-4-18(13)27-8-3-7-26-2)12-29-30(24,25)20-22-15-10-14-5-9-28-19(14)11-16(15)23-20/h4,6,10-11H,3,5,7-9,12H2,1-2H3,(H,22,23)
InChIKeyNEGLMMGEMLENRN-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.52
Rot. Bonds9

About [4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl 6,7-dihydro-1H-furo[2,3-f]benzimidazole-2-sulfonate

[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl 6,7-dihydro-1H-furo[2,3-f]benzimidazole-2-sulfonate (PubChem CID 89258308) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is [4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl 6,7-dihydro-1H-furo[2,3-f]benzimidazole-2-sulfonate.

Molecular Properties

Compound Name[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl 6,7-dihydro-1H-furo[2,3-f]benzimidazole-2-sulfonate
PubChem CID89258308
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl 6,7-dihydro-1H-furo[2,3-f]benzimidazole-2-sulfonate
SMILESCOCCCOc1ccnc(COS(=O)(=O)c2nc3cc4c(cc3[nH]2)CCO4)c1C
InChIInChI=1S/C20H23N3O6S/c1-13-17(21-6-4-18(13)27-8-3-7-26-2)12-29-30(24,25)20-22-15-10-14-5-9-28-19(14)11-16(15)23-20/h4,6,10-11H,3,5,7-9,12H2,1-2H3,(H,22,23)
InChIKeyNEGLMMGEMLENRN-UHFFFAOYSA-N
XLogP2.52
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl 6,7-dihydro-1H-furo[2,3-f]benzimidazole-2-sulfonate?
The IUPAC name of [4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl 6,7-dihydro-1H-furo[2,3-f]benzimidazole-2-sulfonate (CID 89258308) is [4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl 6,7-dihydro-1H-furo[2,3-f]benzimidazole-2-sulfonate.
What is the SMILES notation for [4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl 6,7-dihydro-1H-furo[2,3-f]benzimidazole-2-sulfonate?
The canonical SMILES for [4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl 6,7-dihydro-1H-furo[2,3-f]benzimidazole-2-sulfonate is COCCCOc1ccnc(COS(=O)(=O)c2nc3cc4c(cc3[nH]2)CCO4)c1C.
What is the InChIKey of [4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl 6,7-dihydro-1H-furo[2,3-f]benzimidazole-2-sulfonate?
The InChIKey is NEGLMMGEMLENRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-13-17(21-6-4-18(13)27-8-3-7-26-2)12-29-30(24,25)20-22-15-10-14-5-9-28-19(14)11-16(15)23-20/h4,6,10-11H,3,5,7-9,12H2,1-2H3,(H,22,23).
What are the key properties of [4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl 6,7-dihydro-1H-furo[2,3-f]benzimidazole-2-sulfonate?
[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl 6,7-dihydro-1H-furo[2,3-f]benzimidazole-2-sulfonate has a molecular weight of 433.49 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl 6,7-dihydro-1H-furo[2,3-f]benzimidazole-2-sulfonate is sourced from PubChem (CID 89258308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).