potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide

C16H14F2KN3O4S — CID 23687346

IUPACpotassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
SMILESCOc1ccnc(C[S@](=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.[K+]
InChIInChI=1S/C16H14F2N3O4S.K/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h3-7,15H,8H2,1-2H3;/q-1;+1/t26-;/m0./s1
InChIKeyHYUIUOAVFKFUPR-SNYZSRNZSA-N
MW421.47 g/mol
LogP-0.48
Rot. Bonds7

About potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide

potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide (PubChem CID 23687346) has the molecular formula C16H14F2KN3O4S and a molecular weight of 421.47 g/mol. Its IUPAC name is potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide.

Molecular Properties

Compound Namepotassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
PubChem CID23687346
Molecular FormulaC16H14F2KN3O4S
Molecular Weight421.47 g/mol
Exact Mass421.03
IUPAC Namepotassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
SMILESCOc1ccnc(C[S@](=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.[K+]
InChIInChI=1S/C16H14F2N3O4S.K/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h3-7,15H,8H2,1-2H3;/q-1;+1/t26-;/m0./s1
InChIKeyHYUIUOAVFKFUPR-SNYZSRNZSA-N
XLogP-0.48
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide?
The IUPAC name of potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide (CID 23687346) is potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide.
What is the SMILES notation for potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide?
The canonical SMILES for potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide is COc1ccnc(C[S@](=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.[K+].
What is the InChIKey of potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide?
The InChIKey is HYUIUOAVFKFUPR-SNYZSRNZSA-N. The full InChI is InChI=1S/C16H14F2N3O4S.K/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h3-7,15H,8H2,1-2H3;/q-1;+1/t26-;/m0./s1.
What are the key properties of potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide?
potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide has a molecular weight of 421.47 g/mol, XLogP of -0.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide is sourced from PubChem (CID 23687346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).