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Molecule
Ethyl 2-[(2-Chloroacetyl)Amino]-4,5,6,7-Tetrahydrobenzo[B]Thiophene-3-Carboxylate
CAS: 60442-41-3 · C13H16ClNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60442-41-3
- Molecular Formula
- C13H16ClNO3S
- Molecular Mass
- 301.80 g/mol
Identifiers
CAS Registry Number
60442-41-3
SMILES
CCOC(=O)c1c(N=C(O)CCl)sc2c1CCCC2
InChI Key
SYGWXPYGPAXVLL-UHFFFAOYSA-N
InChI
InChI=1S/C13H16ClNO3S/c1-2-18-13(17)11-8-5-3-4-6-9(8)19-12(11)15-10(16)7-14/h2-7H2,1H3,(H,15,16)
Names and Synonyms
- Ethyl 2-[(2-Chloroacetyl)Amino]-4,5,6,7-Tetrahydrobenzo[B]Thiophene-3-Carboxylate Synonym
- Benzo[b]thiophene-3-carboxylic acid, 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-, ethyl ester Synonym
- Benzo[b]thiophene-3-carboxylic acid, 2-[(chloroacetyl)amino]-4,5,6,7-tetrahydro-, ethyl ester Synonym
- Ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.80 g/mol | CAS Common Chemistry |
| 301.79500000000013 g/mol | RDKit | |
| 301.795 g/mol | RDKit | |
| 303.678 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=C(SC2=C1CCCC2)NC(=O)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C13H16ClNO3S/c1-2-18-13(17)11-8-5-3-4-6-9(8)19-12(11)15-10(16)7-14/h2-7H2,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=SYGWXPYGPAXVLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-117 °C @ Solvent: Cyclohexane | CAS Common Chemistry |
| Name | Ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 3.6304000000000025 | RDKit |
| 3.6304 | RDKit | |
| Molar Refractivity | 77.36130000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| Exact Mass | 301.053942052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 301.80 g/mol. Edit any field — others recompute live.
