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Temocapril Hydrochloride
CAS: 110221-44-8 | C23H29ClN2O5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110221-44-8
Molecular Formula:
C23H29ClN2O5S2
Molecular Mass:
513.08 g/mol
Names and Synonyms:
Temocapril Hydrochloride
1,4-Thiazepine-4(5H)-acetic acid, 6-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-, hydrochloride (1:1), (2S,6R)-
1,4-Thiazepine-4(5H)-acetic acid, 6-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-, monohydrochloride, [2S-[2α,6β(R*)]]-
1,4-Thiazepine-4(5H)-acetic acid, 6-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-, monohydrochloride, (2S,6R)-
CS 622
Temocapril hydrochloride
Acecol
Identifiers:
SMILES:
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O.Cl
InChI:
InChI=1S/C23H28N2O5S2.ClH/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27;/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27);1H/t17-,18-,20-;/m0./s1
Key Properties
Melting Point
187 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
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 | 513.08 g/mol | CAS Common Chemistry |
| 513.0810000000004 g/mol | RDKit | |
| 512.1206417079999 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)CN1C(=O)C(NC(C(=O)OCC)CCC=2C=CC=CC2)CSC(C=3SC=CC3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C23H28N2O5S2.ClH/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27;/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27);1H/t17-,18-,20-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XDDQNOKKZKHBIX-ASBZXGSUSA-N | CAS Common Chemistry |
| Melting Point | 187 °C (decomp) | CAS Common Chemistry |
| Name | Temocapril hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 95.94 Ų | RDKit |
| LogP | 3.393700000000002 | RDKit |
| Molar Refractivity | 133.08950000000007 | RDKit |
