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Inhibitron
CAS: 73590-58-6 | C17H19N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73590-58-6
Molecular Formula:
C17H19N3O3S
Molecular Weight:
345.4240000000001 g/mol
Names and Synonyms:
Inhibitron
Omeprazole
Ultop
2-[[(3,5-Dimethyl-4-methoxy-2-pyridyl)methyl]sulfinyl]-5-methoxy-1H-benzimidazole
Antra
Antra MUPS
Omebeta 20
Dizprazol
Dudencer
Epirazole
Gastroloc
Gibancer
Acidex
Desec
1H-Benzimidazole, 6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-
1H-Benzimidazole, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-
6-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole
Omeprazole
H 168/68
Losec
Prilosec
Audazol
Aulcer
Belmazol
Ceprandal
Elgam
Emeproton
Gastrimut
Indurgan
Miol
Mopral
Omapren
Ompanyt
Parizac
Pepticum
Prysma
Sanamidol
Secrepina
Ulceral
Ulcesep
Ulcometion
Zimor
Omepral
Gastrozole
(±)-Omeprazole
Logastric
Lomac
Miracid
Ocid
Omed
Omedar
OMEP
Omepril
Omeprazon
Omezol
Omezzol
Omid
Omizac
Omisec
OMP
OMZ
Oprax
Opraz
Ozoken
Peptilcer
Prazidec
Ramezol
Roweprazol
Ulcozol
Ulsen
Ulzone
Zefxon
Zoltum
Inhipump
Omepradex
Mepral
Omeprazen
5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole
GastroGard
Megazole
Omeprol
Omeprazole-Towa
Ovulanze
Omerap
Emilok
5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole
Omelac
Petprazol 20
Equiprazole
Zegerid
Gastroguard
RS-omeprazole
Identifiers:
SMILES:
COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1
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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 345.42 g/mol | Legacy Database |
| density | 1.33 g/cm³ | Legacy Database |
| cas-canonical-smile | O=S(C1=NC=2C=CC(OC)=CC2N1)CC3=NC=C(C(OC)=C3C)C None | Legacy Database |
| cas-density | 1.332 g/cm3 None | Legacy Database |
| cas-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) None | Legacy Database |
| cas-inchi-key | InChIKey=SUBDBMMJDZJVOS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 156 °C None | Legacy Database |
| cas-name | Omeprazole None | Legacy Database |
| LogP | 2.8997400000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 345.4240000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 345.11471246800005 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 24 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 77.1 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 93.02110000000005 | RDKit |
