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Ethyl 2-Amino-5-Phenylthiophene-3-Carboxylate
CAS: 4815-34-3 | C13H13NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4815-34-3
Molecular Formula:
C13H13NO2S
Molecular Mass:
247.32 g/mol
Names and Synonyms:
Ethyl 2-Amino-5-Phenylthiophene-3-Carboxylate
3-Thiophenecarboxylic acid, 2-amino-5-phenyl-, ethyl ester
Ethyl 2-amino-5-phenylthiophene-3-carboxylate
2-Amino-5-phenyl-3-thiophenecarboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cc(-c2ccccc2)sc1N
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
Key Properties
Melting Point
123-124 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 247.32 g/mol | CAS Common Chemistry |
| 247.31900000000002 g/mol | RDKit | |
| 247.066699656 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 70.12390000000002 | RDKit |
