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Tenatoprazole
CAS: 113712-98-4 | C16H18N4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
113712-98-4
Molecular Formula:
C16H18N4O3S
Molecular Mass:
346.41 g/mol
Names and Synonyms:
Tenatoprazole
3H-Imidazo[4,5-b]pyridine, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-
1H-Imidazo[4,5-b]pyridine, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-
5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-3H-imidazo[4,5-b]pyridine
TU 199
Tenatoprazole
5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-1H-imidazo[4,5-b]pyridine
(±)-Tenatoprazole
5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-imidazo[4,5-b]pyridine
2-[2-[(4-Methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-5-methoxyimidazo[4,5-b]pyridine
Identifiers:
SMILES:
COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2n1
InChI:
InChI=1S/C16H18N4O3S/c1-9-7-17-12(10(2)14(9)23-4)8-24(21)16-18-11-5-6-13(22-3)19-15(11)20-16/h5-7H,8H2,1-4H3,(H,18,19,20)
Key Properties
Melting Point
174-175 °C @ Solvent: Dichloromethane
CAS Common Chemistry
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 | 346.41 g/mol | CAS Common Chemistry |
| 346.4120000000001 g/mol | RDKit | |
| 346.10996143600005 g/mol | RDKit | |
| Canonical SMILES | O=S(C1=NC=2N=C(OC)C=CC2N1)CC3=NC=C(C(OC)=C3C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N4O3S/c1-9-7-17-12(10(2)14(9)23-4)8-24(21)16-18-11-5-6-13(22-3)19-15(11)20-16/h5-7H,8H2,1-4H3,(H,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=ZBFDAUIVDSSISP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C @ Solvent: Dichloromethane | CAS Common Chemistry |
| Name | Tenatoprazole | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 89.99 Ų | RDKit |
| LogP | 2.29474 | RDKit |
| Molar Refractivity | 90.81610000000005 | RDKit |
