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Molecule
Diethyl 5-Amino-3-Methylthiophene-2,4-Dicarboxylate
CAS: 4815-30-9 · C11H15NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4815-30-9
- Molecular Formula
- C11H15NO4S
- Molecular Mass
- 257.31 g/mol
Identifiers
CAS Registry Number
4815-30-9
SMILES
CCOC(=O)c1sc(N)c(C(=O)OCC)c1C
InChI Key
DGVXLHAJVRRLGV-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO4S/c1-4-15-10(13)7-6(3)8(17-9(7)12)11(14)16-5-2/h4-5,12H2,1-3H3
Names and Synonyms
- Diethyl 5-Amino-3-Methylthiophene-2,4-Dicarboxylate Synonym
- 2,4-Thiophenedicarboxylic acid, 5-amino-3-methyl-, 2,4-diethyl ester Synonym
- 2,4-Thiophenedicarboxylic acid, 5-amino-3-methyl-, diethyl ester Synonym
- 2-Amino-3,5-bis(ethoxycarbonyl)-4-methylthiophene Synonym
- 2-Amino-3,5-dicarbethoxy-4-methylthiophene Synonym
- Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate Synonym
- NSC 149763 Synonym
- 5-Amino-3-methyl-2,4-thiophenedicarboxylic acid diethyl ester Synonym
- Diethyl 2-amino-4-methylthiophene-3,5-dicarboxylate Synonym
- 2,4-Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.31 g/mol | CAS Common Chemistry |
| 257.3109999999999 g/mol | RDKit | |
| 257.311 g/mol | RDKit | |
| 259.197 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1SC(N)=C(C(=O)OCC)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO4S/c1-4-15-10(13)7-6(3)8(17-9(7)12)11(14)16-5-2/h4-5,12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DGVXLHAJVRRLGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-109 °C | CAS Common Chemistry |
| Name | Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.62 Ų | RDKit |
| LogP | 1.9921200000000001 | RDKit |
| 1.9921 | RDKit | |
| Molar Refractivity | 65.38140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| Exact Mass | 257.07217896000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 257.31 g/mol. Edit any field — others recompute live.
