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Molecule
Tenatoprazole
CAS: 113712-98-4 · C16H18N4O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 113712-98-4
- Molecular Formula
- C16H18N4O3S
- Molecular Mass
- 346.41 g/mol
Identifiers
CAS Registry Number
113712-98-4
SMILES
COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2n1
InChI Key
ZBFDAUIVDSSISP-UHFFFAOYSA-N
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)
Names and Synonyms
- Tenatoprazole Common Name
- 3H-Imidazo[4,5-b]pyridine, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]- Synonym
- 1H-Imidazo[4,5-b]pyridine, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]- Synonym
- 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-3H-imidazo[4,5-b]pyridine Synonym
- TU 199 Synonym
- Tenatoprazole Synonym
- 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-1H-imidazo[4,5-b]pyridine Synonym
- (±)-Tenatoprazole Synonym
- 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-imidazo[4,5-b]pyridine Synonym
- 2-[2-[(4-Methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-5-methoxyimidazo[4,5-b]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.41 g/mol | CAS Common Chemistry |
| 346.4120000000001 g/mol | RDKit | |
| 346.412 g/mol | RDKit | |
| 347.413 g/mol | chempirical lib | |
| 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 |
| 2.2947 | RDKit | |
| Molar Refractivity | 90.81610000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 346.10996143600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 346.41 g/mol. Edit any field — others recompute live.
