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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
Names and Synonyms:
Ethyl 2-Amino-4,5,6,7-Tetrahydrobenzo[B]Thiophene-3-Carboxylate
Benzo[b]thiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-, ethyl ester
Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
2-Amino-3-carboethoxy-4,5-tetramethylenethiophene
2-Amino-3-(ethoxycarbonyl)-4,5-tetramethylenethiophene
2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid ethyl ester
NSC 99005
Ethyl 2-amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
2-Amino-4,5,6,7-tetrahydro-3-ethoxycarbonylbenzothiophene
2-Amino-3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzo[b]thiophene
Ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
2-Amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1c(N)sc2c1CCCC2
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
Key Properties
Melting Point
117-118 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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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 |
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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 | 225.31 g/mol | CAS Common Chemistry |
| 225.31299999999993 g/mol | RDKit | |
| 225.08234972 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 61.329900000000016 | RDKit |
