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Molecule
Methyl 3-Aminothieno[3,2-B]Pyridine-2-Carboxylate
CAS: 111042-90-1 · C9H8N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111042-90-1
- Molecular Formula
- C9H8N2O2S
- Molecular Mass
- 208.24 g/mol
Identifiers
CAS Registry Number
111042-90-1
SMILES
COC(=O)c1sc2cccnc2c1N
InChI Key
FFHLOZJKPAWEAX-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O2S/c1-13-9(12)8-6(10)7-5(14-8)3-2-4-11-7/h2-4H,10H2,1H3
Names and Synonyms
- Methyl 3-Aminothieno[3,2-B]Pyridine-2-Carboxylate Systematic Name
- Thieno[3,2-b]pyridine-2-carboxylic acid, 3-amino-, methyl ester Synonym
- Methyl 3-aminothieno[3,2-b]pyridine-2-carboxylate Synonym
- 3-Aminothieno[3,2-b]pyridine-2-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.24 g/mol | CAS Common Chemistry |
| 208.24200000000002 g/mol | RDKit | |
| 208.242 g/mol | RDKit | |
| 210.128 g/mol | chempirical lib | |
| 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 |
| 64.68 Ų | chempirical lib | |
| LogP | 1.6651 | RDKit |
| Molar Refractivity | 55.371900000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 208.030648496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 208.24 g/mol. Edit any field — others recompute live.
