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Molecule
Temocapril
CAS: 111902-57-9 · C23H28N2O5S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111902-57-9
- Molecular Formula
- C23H28N2O5S2
- Molecular Mass
- 476.62 g/mol
Identifiers
CAS Registry Number
111902-57-9
SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O
InChI Key
FIQOFIRCTOWDOW-BJLQDIEVSA-N
InChI
InChI=1S/C23H28N2O5S2/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)/t17-,18-,20-/m0/s1
Names and Synonyms
- Temocapril Common Name
- 1,4-Thiazepine-4(5H)-acetic acid, 6-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-, (2S,6R)- Synonym
- 1,4-Thiazepine-4(5H)-acetic acid, 6-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-, [2S-[2α,6β(R*)]]- Synonym
- (2S,6R)-6-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid Synonym
- Temocapril Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 476.62 g/mol | CAS Common Chemistry |
| 476.6200000000003 g/mol | RDKit | |
| Canonical SMILES | 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/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)/t17-,18-,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FIQOFIRCTOWDOW-BJLQDIEVSA-N | CAS Common Chemistry |
| Melting Point | 168 °C | CAS Common Chemistry |
| Name | Temocapril | CAS Common Chemistry |
| Heavy Atom Count | 32 | 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 | 2.9719000000000007 | RDKit |
| 2.9719 | RDKit | |
| Molar Refractivity | 125.84150000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| Exact Mass | 476.1439639959999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
|---|
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 = 476.62 g/mol. Edit any field — others recompute live.
