5-Methoxy-2-[((4-methoxy-3,5-dimethyl-1-oxido-2-pyridinyl)methyl)sulfinyl]-benzimidazole

C₁₇H₁₉N₃O₄SCAS 176219-04-8361.42 g/mol

Open in Covalent MOL file

Ether Sulfoxide

Properties

Molecular formula: C₁₇H₁₉N₃O₄S
Molar mass: 361.42 g/mol
Exact mass: 361.1096 Da
logP: 2.14Crippen estimate
Polar surface area: 91.2 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 5

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H317 May cause an allergic skin reaction33.3% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation33.3% of notifiers
H411 Toxic to aquatic life with long lasting effects33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

176219-04-8

SMILES

CC1=C[N+](=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)[O-]

InChIKey

QZVDQETYNOBUPJ-UHFFFAOYSA-N

InChI

InChI=1S/C17H19N3O4S/c1-10-8-20(21)15(11(2)16(10)24-4)9-25(22)17-18-13-6-5-12(23-3)7-14(13)19-17/h5-8H,9H2,1-4H3,(H,18,19)

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Names and synonyms

1 names

Omeprazole-N-oxide

Work with 5-Methoxy-2-[((4-methoxy-3,5-dimethyl-1-oxido-2-pyridinyl)methyl)sulfinyl]-benzimidazole

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

(-)-Omeprazole119141-88-766 % similar (+)-Omeprazole119141-89-866 % similar Omeprazole73590-58-666 % similar Omeprazole sulfone N-oxide158812-85-265 % similar 2-((6-Methoxy-1H-benzimidazole-2-sulfinyl)methyl)-3,5-dimethylpyridin-4(1H)-one301669-82-958 % similar (S)-4-Desmethoxy-4-chloro omeprazole863029-89-457 % similar 5-Methoxy-2-[(3,5-dimethyl-2-pyridinyl)-methylsulfinyl]-benzimidazole110374-16-856 % similar Pantoprazole102625-70-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Omeprazole sulfone88546-55-8

Elsewhere

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