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Molecule
2-Amino-3-(Ethoxycarbonyl)-4-Phenylthiophene
CAS: 4815-36-5 · C13H13NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4815-36-5
- Molecular Formula
- C13H13NO2S
- Molecular Mass
- 247.32 g/mol
Identifiers
CAS Registry Number
4815-36-5
SMILES
CCOC(=O)c1c(-c2ccccc2)csc1N
InChI Key
WYTHTMKMOSPACP-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Amino-3-(Ethoxycarbonyl)-4-Phenylthiophene Synonym
- NSC 149683 Synonym
- NSC 171773 Synonym
- 2-Amino-4-phenyl-thiophene-3-carboxylic acid ethyl ester Synonym
- 3-Thiophenecarboxylic acid, 2-amino-4-phenyl-, ethyl ester Synonym
- Ethyl 2-amino-4-phenyl-3-thiophenecarboxylate Synonym
- 2-Amino-3-(ethoxycarbonyl)-4-phenylthiophene Synonym
- 2-Amino-3-carboethoxy-4-phenylthiophene 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 | |
| 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 |
| 3.174 | RDKit | |
| Molar Refractivity | 70.12390000000002 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 2 | 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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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.
