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Molecule
2-Amino-3-Carboethoxy-5-Methyl-4-Phenylthiophene
CAS: 4815-37-6 · C14H15NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4815-37-6
- Molecular Formula
- C14H15NO2S
- Molecular Mass
- 261.35 g/mol
Identifiers
CAS Registry Number
4815-37-6
SMILES
CCOC(=O)c1c(N)sc(C)c1-c1ccccc1
InChI Key
SXONDAWSQJWZEO-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Amino-3-Carboethoxy-5-Methyl-4-Phenylthiophene Synonym
- 3-Thiophenecarboxylic acid, 2-amino-5-methyl-4-phenyl-, ethyl ester Synonym
- Ethyl 2-amino-5-methyl-4-phenyl-3-thiophenecarboxylate Synonym
- 2-Amino-3-carboethoxy-5-methyl-4-phenylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.35 g/mol | CAS Common Chemistry |
| 261.346 g/mol | RDKit | |
| 263.232 g/mol | chempirical lib | |
| 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 |
| 3.4824 | RDKit | |
| Molar Refractivity | 74.86090000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| Exact Mass | 261.08234972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 261.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H15NO2S.
