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Omeprazole Sulfide
CAS: 73590-85-9 | C17H19N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73590-85-9
Molecular Formula:
C17H19N3O2S
Molecular Mass:
329.42 g/mol
Names and Synonyms:
Omeprazole Sulfide
1H-Benzimidazole, 6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]thio]-
1H-Benzimidazole, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]thio]-
6-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]thio]-1H-benzimidazole
Omeprazole sulfide
H 168/22
Ufiprazole
2-[[(3,5-Dimethyl-4-methoxy-2-pyridyl)methyl]thio]-5-methoxybenzimidazole
Pyrmetazole
2-[[(3,5-Dimethyl-4-methoxy-2-pyridyl)methyl]thio]-5-methoxy-1H-benzimidazole
5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]thio]-1H-benzimidazole
5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio]-1H-benzimidazole
2-[(4-Methoxy-3,5-dimethylpyridin-2-ylmethyl)thio]-5-methoxybenzimidazole
Identifiers:
SMILES:
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1
InChI:
InChI=1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.42 g/mol | CAS Common Chemistry |
| 329.42500000000007 g/mol | RDKit | |
| 329.1197978480001 g/mol | RDKit | |
| Canonical SMILES | N=1C=C(C(OC)=C(C1CSC2=NC=3C=CC(OC)=CC3N2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=XURCIPRUUASYLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Omeprazole sulfide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 60.03000000000001 Ų | RDKit |
| LogP | 3.884240000000002 | RDKit |
| Molar Refractivity | 92.46970000000005 | RDKit |
