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2-Amino-3-Carboethoxy-5-Methyl-4-Phenylthiophene
CAS: 4815-37-6 | C14H15NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4815-37-6
Molecular Formula:
C14H15NO2S
Molecular Mass:
261.35 g/mol
Names and Synonyms:
2-Amino-3-Carboethoxy-5-Methyl-4-Phenylthiophene
3-Thiophenecarboxylic acid, 2-amino-5-methyl-4-phenyl-, ethyl ester
Ethyl 2-amino-5-methyl-4-phenyl-3-thiophenecarboxylate
2-Amino-3-carboethoxy-5-methyl-4-phenylthiophene
Identifiers:
SMILES:
CCOC(=O)c1c(N)sc(C)c1-c1ccccc1
InChI:
InChI=1S/C14H15NO2S/c1-3-17-14(16)12-11(9(2)18-13(12)15)10-7-5-4-6-8-10/h4-8H,3,15H2,1-2H3
Key Properties
Melting Point
93 °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 | 261.35 g/mol | CAS Common Chemistry |
| 261.346 g/mol | RDKit | |
| 261.08234972 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=C(SC(=C1C=2C=CC=CC2)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C14H15NO2S/c1-3-17-14(16)12-11(9(2)18-13(12)15)10-7-5-4-6-8-10/h4-8H,3,15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SXONDAWSQJWZEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C | CAS Common Chemistry |
| Name | 2-Amino-3-carboethoxy-5-methyl-4-phenylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 3.482420000000001 | RDKit |
| Molar Refractivity | 74.86090000000002 | RDKit |
