(-)-Omeprazole

C₁₇H₁₉N₃O₃SCAS 119141-88-7345.42 g/mol

Open in Covalent MOL file

Ether Sulfoxide

Properties

Molecular formula: C₁₇H₁₉N₃O₃S
Molar mass: 345.42 g/mol
Exact mass: 345.1147 Da
Melting point: 155 °C
logP: 2.90Crippen estimate
Polar surface area: 77.1 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Hazards

Warning

H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H412 Harmful to aquatic life with long lasting effects100% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

119141-88-7

SMILES

COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1

InChIKey

SUBDBMMJDZJVOS-DEOSSOPVSA-N

InChI

InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1

Weigh it out

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

Names and synonyms

15 names · show all

1H-Benzimidazole, 6-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-
1H-Benzimidazole, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-, (S)-
1H-Benzimidazole, 5-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-
6-Methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole
(S)-Omeprazole
Esomeprazole
(S)-5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole
(S)-5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole
(S)-(-)-Omeprazole
(S)-Esomeprazole
IZRA 40
Esofag
Escz
Inexium
(S)-6-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole

Work with (-)-Omeprazole

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(+)-Omeprazole119141-89-8Enantiomer Omeprazole73590-58-6Stereo not defined Esomeprazole magnesium161973-10-0Salt, stereo not defined

Similar compounds

(S)-4-Desmethoxy-4-chloro omeprazole863029-89-480 % similar 5-Methoxy-2-[(3,5-dimethyl-2-pyridinyl)-methylsulfinyl]-benzimidazole110374-16-873 % similar Tenatoprazole113712-98-470 % similar 5-Methoxy-2-[((4-methoxy-3,5-dimethyl-1-oxido-2-pyridinyl)methyl)sulfinyl]-benzimidazole176219-04-866 % similar Omeprazole sulfide73590-85-966 % similar Omeprazole sulfone88546-55-863 % similar 2-((6-Methoxy-1H-benzimidazole-2-sulfinyl)methyl)-3,5-dimethylpyridin-4(1H)-one301669-82-962 % similar Esomeprazole sodium161796-78-760 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook