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Methyl 3-Aminothieno[3,2-B]Pyridine-2-Carboxylate
CAS: 111042-90-1 | C9H8N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111042-90-1
Molecular Formula:
C9H8N2O2S
Molecular Mass:
208.24 g/mol
Names and Synonyms:
Methyl 3-Aminothieno[3,2-B]Pyridine-2-Carboxylate
Thieno[3,2-b]pyridine-2-carboxylic acid, 3-amino-, methyl ester
Methyl 3-aminothieno[3,2-b]pyridine-2-carboxylate
3-Aminothieno[3,2-b]pyridine-2-carboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1sc2cccnc2c1N
InChI:
InChI=1S/C9H8N2O2S/c1-13-9(12)8-6(10)7-5(14-8)3-2-4-11-7/h2-4H,10H2,1H3
Key Properties
Melting Point
122 °C
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 | 208.24 g/mol | CAS Common Chemistry |
| 208.24200000000002 g/mol | RDKit | |
| 208.030648496 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1SC=2C=CC=NC2C1N | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O2S/c1-13-9(12)8-6(10)7-5(14-8)3-2-4-11-7/h2-4H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FFHLOZJKPAWEAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122 °C | CAS Common Chemistry |
| Name | Methyl 3-aminothieno[3,2-b]pyridine-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.21 Ų | RDKit |
| LogP | 1.6651 | RDKit |
| Molar Refractivity | 55.371900000000004 | RDKit |
