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Molecule
Ethyl 2-Amino-4,5,6,7-Tetrahydrobenzo[B]Thiophene-3-Carboxylate
CAS: 4506-71-2 · C11H15NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4506-71-2
- Molecular Formula
- C11H15NO2S
- Molecular Mass
- 225.31 g/mol
Identifiers
CAS Registry Number
4506-71-2
SMILES
CCOC(=O)c1c(N)sc2c1CCCC2
InChI Key
CDYVTVLXEWMCHU-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3
Names and Synonyms
- Ethyl 2-Amino-4,5,6,7-Tetrahydrobenzo[B]Thiophene-3-Carboxylate Systematic Name
- Benzo[b]thiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-, ethyl ester Synonym
- Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate Synonym
- 2-Amino-3-carboethoxy-4,5-tetramethylenethiophene Synonym
- 2-Amino-3-(ethoxycarbonyl)-4,5-tetramethylenethiophene Synonym
- 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid ethyl ester Synonym
- NSC 99005 Synonym
- Ethyl 2-amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate Synonym
- 2-Amino-4,5,6,7-tetrahydro-3-ethoxycarbonylbenzothiophene Synonym
- 2-Amino-3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzo[b]thiophene Synonym
- Ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Synonym
- 2-Amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.31 g/mol | CAS Common Chemistry |
| 225.31299999999993 g/mol | RDKit | |
| 225.313 g/mol | RDKit | |
| 227.199 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=C(SC2=C1CCCC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CDYVTVLXEWMCHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 2.3858000000000006 | RDKit |
| 2.3858 | RDKit | |
| 2.18 | chempirical lib | |
| Molar Refractivity | 61.329900000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| Exact Mass | 225.08234972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 225.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15NO2S.
