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Molecule
4H-Cyclopenta[B]Thiophene-3-Carboxylic Acid, 2-Amino-5,6-Dihydro-, Ethyl Ester
CAS: 4815-29-6 · C10H13NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4815-29-6
- Molecular Formula
- C10H13NO2S
- Molecular Mass
- 211.29 g/mol
Identifiers
CAS Registry Number
4815-29-6
SMILES
CCOC(=O)c1c(N)sc2c1CCC2
InChI Key
BOJXCJDYZJSPMZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3
Names and Synonyms
- 4H-Cyclopenta[B]Thiophene-3-Carboxylic Acid, 2-Amino-5,6-Dihydro-, Ethyl Ester Synonym
- 4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-amino-5,6-dihydro-, ethyl ester Synonym
- NSC 99004 Synonym
- Ethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.29 g/mol | CAS Common Chemistry |
| 211.28599999999994 g/mol | RDKit | |
| 211.286 g/mol | RDKit | |
| 213.172 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=C(SC2=C1CCC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BOJXCJDYZJSPMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-90 °C | CAS Common Chemistry |
| Name | 4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-amino-5,6-dihydro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.9957 | RDKit |
| Molar Refractivity | 56.71290000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 211.066699656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 211.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO2S.
