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Molecule
Ethyl 2-Amino-5-Phenylthiophene-3-Carboxylate
CAS: 4815-34-3 · C13H13NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4815-34-3
- Molecular Formula
- C13H13NO2S
- Molecular Mass
- 247.32 g/mol
Identifiers
CAS Registry Number
4815-34-3
SMILES
CCOC(=O)c1cc(-c2ccccc2)sc1N
InChI Key
WIVNPGXPJBBZQH-UHFFFAOYSA-N
InChI
InChI=1S/C13H13NO2S/c1-2-16-13(15)10-8-11(17-12(10)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3
Names and Synonyms
- Ethyl 2-Amino-5-Phenylthiophene-3-Carboxylate Synonym
- 3-Thiophenecarboxylic acid, 2-amino-5-phenyl-, ethyl ester Synonym
- Ethyl 2-amino-5-phenylthiophene-3-carboxylate Synonym
- 2-Amino-5-phenyl-3-thiophenecarboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.32 g/mol | CAS Common Chemistry |
| 247.31900000000002 g/mol | RDKit | |
| 247.319 g/mol | RDKit | |
| 249.205 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1C=C(SC1N)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO2S/c1-2-16-13(15)10-8-11(17-12(10)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WIVNPGXPJBBZQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123-124 °C | CAS Common Chemistry |
| Name | Ethyl 2-amino-5-phenylthiophene-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 3.1740000000000013 | RDKit |
| 3.174 | RDKit | |
| Molar Refractivity | 70.12390000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| Exact Mass | 247.066699656 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.
External Resources
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MW = 247.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13NO2S.
