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2-Amino-3-(Ethoxycarbonyl)-4-Phenylthiophene
CAS: 4815-36-5 | C13H13NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4815-36-5
Molecular Formula:
C13H13NO2S
Molecular Mass:
247.32 g/mol
Names and Synonyms:
2-Amino-3-(Ethoxycarbonyl)-4-Phenylthiophene
NSC 149683
NSC 171773
2-Amino-4-phenyl-thiophene-3-carboxylic acid ethyl ester
3-Thiophenecarboxylic acid, 2-amino-4-phenyl-, ethyl ester
Ethyl 2-amino-4-phenyl-3-thiophenecarboxylate
2-Amino-3-(ethoxycarbonyl)-4-phenylthiophene
2-Amino-3-carboethoxy-4-phenylthiophene
Identifiers:
SMILES:
CCOC(=O)c1c(-c2ccccc2)csc1N
InChI:
InChI=1S/C13H13NO2S/c1-2-16-13(15)11-10(8-17-12(11)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3
Key Properties
Melting Point
98 °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 | 247.32 g/mol | CAS Common Chemistry |
| 247.31900000000002 g/mol | RDKit | |
| 247.066699656 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=C(SC=C1C=2C=CC=CC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO2S/c1-2-16-13(15)11-10(8-17-12(11)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WYTHTMKMOSPACP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | 2-Amino-3-(ethoxycarbonyl)-4-phenylthiophene | 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 |
