Pantoprazole sulfide

C₁₆H₁₅F₂N₃O₃SCAS 102625-64-9367.37 g/mol

Open in Covalent MOL file

Alkyl halide Ether Sulfide

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 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 7

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H332 Harmful if inhaled50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

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)

Weigh it out

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 sesquihydrate164579-32-259 % 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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