sodium 5-but-2-ynoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridin-3-ide

C18H17N4NaO3S — CID 59429833

IUPACsodium 5-but-2-ynoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridin-3-ide
SMILESCC#CCOc1ccc2nc(S(=O)Cc3nccc(OC)c3C)[n-]c2n1.[Na+]
InChIInChI=1S/C18H17N4O3S.Na/c1-4-5-10-25-16-7-6-13-17(21-16)22-18(20-13)26(23)11-14-12(2)15(24-3)8-9-19-14;/h6-9H,10-11H2,1-3H3;/q-1;+1
InChIKeyUFGUTXOLOQLXER-UHFFFAOYSA-N
MW392.42 g/mol
LogP-0.99
Rot. Bonds6

About sodium 5-but-2-ynoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridin-3-ide

sodium 5-but-2-ynoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridin-3-ide (PubChem CID 59429833) has the molecular formula C18H17N4NaO3S and a molecular weight of 392.42 g/mol. Its IUPAC name is sodium 5-but-2-ynoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridin-3-ide.

Molecular Properties

Compound Namesodium 5-but-2-ynoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridin-3-ide
PubChem CID59429833
Molecular FormulaC18H17N4NaO3S
Molecular Weight392.42 g/mol
Exact Mass392.09
IUPAC Namesodium 5-but-2-ynoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridin-3-ide
SMILESCC#CCOc1ccc2nc(S(=O)Cc3nccc(OC)c3C)[n-]c2n1.[Na+]
InChIInChI=1S/C18H17N4O3S.Na/c1-4-5-10-25-16-7-6-13-17(21-16)22-18(20-13)26(23)11-14-12(2)15(24-3)8-9-19-14;/h6-9H,10-11H2,1-3H3;/q-1;+1
InChIKeyUFGUTXOLOQLXER-UHFFFAOYSA-N
XLogP-0.99
TPSA88.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium 5-but-2-ynoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridin-3-ide with MolForge

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Launch Full Analysis

Related Compounds

sodium;hydride;2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pent-3-ynoxy-1H-imidazo[4,5-b]pyridine
CID 173085268
sodium [2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-id-5-yl]-difluoromethanol
CID 24761121
sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate
CID 74932531
cyclopentylazanium;methane;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
CID 159760250
2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-3,5-dihydroimidazo[4,5-f]benzimidazole
CID 71232335
sodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
CID 59792397
lithium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 23673338
potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 23687346
sodium 2-[[4-[(2-ethyl-1,3-dioxan-2-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
CID 59792425
calcium;methanol;bis(2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6,7-dihydrofuro[3,2-f]benzimidazol-3-ide)
CID 139062247
sodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
CID 59792535
sodium 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-2-ide
CID 170920281

Frequently Asked Questions

What is the IUPAC name of sodium 5-but-2-ynoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridin-3-ide?
The IUPAC name of sodium 5-but-2-ynoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridin-3-ide (CID 59429833) is sodium 5-but-2-ynoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridin-3-ide.
What is the SMILES notation for sodium 5-but-2-ynoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridin-3-ide?
The canonical SMILES for sodium 5-but-2-ynoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridin-3-ide is CC#CCOc1ccc2nc(S(=O)Cc3nccc(OC)c3C)[n-]c2n1.[Na+].
What is the InChIKey of sodium 5-but-2-ynoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridin-3-ide?
The InChIKey is UFGUTXOLOQLXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N4O3S.Na/c1-4-5-10-25-16-7-6-13-17(21-16)22-18(20-13)26(23)11-14-12(2)15(24-3)8-9-19-14;/h6-9H,10-11H2,1-3H3;/q-1;+1.
What are the key properties of sodium 5-but-2-ynoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridin-3-ide?
sodium 5-but-2-ynoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridin-3-ide has a molecular weight of 392.42 g/mol, XLogP of -0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-but-2-ynoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridin-3-ide is sourced from PubChem (CID 59429833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).