chempirical

Pantoprazole sulfide

C16H15F2N3O3SCAS 102625-64-9367.37 g/mol

Open in Covalent MOL file
ONSNOFFNHO
Alkyl halideEtherSulfide

Properties

Molecular formula
C16H15F2N3O3S
Molar mass
367.37 g/mol
Exact mass
367.0802 Da
Melting point
165–170 °C
logP
3.87Crippen estimate
Polar surface area
69.3 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
7

Identifiers

CAS number
102625-64-9
SMILES
COc1ccnc(CSc2nc3ccc(OC(F)F)cc3[nH]2)c1OC
InChIKey
UKILEIRWOYBGEJ-UHFFFAOYSA-N
InChI
InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 1H-Benzimidazole, 6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]-
  • 1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]-
  • 6-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]-1H-benzimidazole
  • H 258/28
  • 5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]thio]-1H-benzimidazole
  • 5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]-1H-benzimidazole
  • Pantoprazole thioether

Work with Pantoprazole sulfide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-[[(4-Chloro-3-methoxy-2-pyridinyl)methyl]thio]-6-(difluoromethoxy)-1H-benzimidazole368890-20-480 % similar Pantoprazole102625-70-768 % similar 5-Difluoromethoxy-2-[[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl]-1H-benzimidazole sodium salt138786-67-165 % similar Pantoprazole sodium sesquihydrate164579-32-262 % similar Omeprazole sulfide73590-85-955 % similar 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole97963-62-743 % similar Lansoprazole sulfide103577-40-841 % similar Rabeprazole-thioether117977-21-641 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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