potassium;1H-benzimidazol-2-ylsulfinyl-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methanone;hydride

C18H20KN3O4S — CID 173088492

IUPACpotassium;1H-benzimidazol-2-ylsulfinyl-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methanone;hydride
SMILESCOCCCOc1ccnc(C(=O)S(=O)c2nc3ccccc3[nH]2)c1C.[H-].[K+]
InChIInChI=1S/C18H19N3O4S.K.H/c1-12-15(25-11-5-10-24-2)8-9-19-16(12)17(22)26(23)18-20-13-6-3-4-7-14(13)21-18;;/h3-4,6-9H,5,10-11H2,1-2H3,(H,20,21);;/q;+1;-1
InChIKeyRZPUZAUZBLRBCG-UHFFFAOYSA-N
MW413.54 g/mol
LogP-0.25
Rot. Bonds7

About potassium;1H-benzimidazol-2-ylsulfinyl-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methanone;hydride

potassium;1H-benzimidazol-2-ylsulfinyl-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methanone;hydride (PubChem CID 173088492) has the molecular formula C18H20KN3O4S and a molecular weight of 413.54 g/mol. Its IUPAC name is potassium;1H-benzimidazol-2-ylsulfinyl-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methanone;hydride.

Molecular Properties

Compound Namepotassium;1H-benzimidazol-2-ylsulfinyl-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methanone;hydride
PubChem CID173088492
Molecular FormulaC18H20KN3O4S
Molecular Weight413.54 g/mol
Exact Mass413.08
IUPAC Namepotassium;1H-benzimidazol-2-ylsulfinyl-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methanone;hydride
SMILESCOCCCOc1ccnc(C(=O)S(=O)c2nc3ccccc3[nH]2)c1C.[H-].[K+]
InChIInChI=1S/C18H19N3O4S.K.H/c1-12-15(25-11-5-10-24-2)8-9-19-16(12)17(22)26(23)18-20-13-6-3-4-7-14(13)21-18;;/h3-4,6-9H,5,10-11H2,1-2H3,(H,20,21);;/q;+1;-1
InChIKeyRZPUZAUZBLRBCG-UHFFFAOYSA-N
XLogP-0.25
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium;hydride;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173145234
disodium;hydride;2-[(S)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173085886
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 5029
C18H21N3NaO3S
CID 131849629
CID 67620713
CID 67620713
2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole
CID 86340891
CID 131708971
CID 131708971
[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol
CID 154535970
sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
CID 173335838
potassium;hydrogen carbonate;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 71474489
2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 15166270
sodium;hydride;2-[[4-(2-methoxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 173309556

Frequently Asked Questions

What is the IUPAC name of potassium;1H-benzimidazol-2-ylsulfinyl-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methanone;hydride?
The IUPAC name of potassium;1H-benzimidazol-2-ylsulfinyl-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methanone;hydride (CID 173088492) is potassium;1H-benzimidazol-2-ylsulfinyl-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methanone;hydride.
What is the SMILES notation for potassium;1H-benzimidazol-2-ylsulfinyl-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methanone;hydride?
The canonical SMILES for potassium;1H-benzimidazol-2-ylsulfinyl-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methanone;hydride is COCCCOc1ccnc(C(=O)S(=O)c2nc3ccccc3[nH]2)c1C.[H-].[K+].
What is the InChIKey of potassium;1H-benzimidazol-2-ylsulfinyl-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methanone;hydride?
The InChIKey is RZPUZAUZBLRBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S.K.H/c1-12-15(25-11-5-10-24-2)8-9-19-16(12)17(22)26(23)18-20-13-6-3-4-7-14(13)21-18;;/h3-4,6-9H,5,10-11H2,1-2H3,(H,20,21);;/q;+1;-1.
What are the key properties of potassium;1H-benzimidazol-2-ylsulfinyl-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methanone;hydride?
potassium;1H-benzimidazol-2-ylsulfinyl-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methanone;hydride has a molecular weight of 413.54 g/mol, XLogP of -0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;1H-benzimidazol-2-ylsulfinyl-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methanone;hydride is sourced from PubChem (CID 173088492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).