Back to Search
Eprosartan
CAS: 133040-01-4 | C23H24N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
133040-01-4
Molecular Formula:
C23H24N2O4S
Molecular Mass:
424.52 g/mol
Names and Synonyms:
Eprosartan
2-Thiophenepropanoic acid, α-[[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-, (αE)-
2-Thiophenepropanoic acid, α-[[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-, (E)-
(αE)-α-[[2-Butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-2-thiophenepropanoic acid
SKF 108566
SKB 108566
Eprosartan
(E)-2-Butyl-1-(p-carboxybenzyl)-α-2-thenylimidazole-5-acrylic acid
Teveten
Navixen
Identifiers:
SMILES:
CCCCc1ncc(/C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
Key Properties
Melting Point
260-261 °C
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 |
|---|
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 | 424.52 g/mol | CAS Common Chemistry |
| 424.52200000000016 g/mol | RDKit | |
| 424.14567824799997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)CN2C(=CN=C2CCCC)C=C(C(=O)O)CC=3SC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ | CAS Common Chemistry |
| InChI Key | InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N | CAS Common Chemistry |
| Melting Point | 260-261 °C | CAS Common Chemistry |
| Name | Eprosartan | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 92.42 Ų | RDKit |
| LogP | 4.744400000000003 | RDKit |
| Molar Refractivity | 116.97810000000005 | RDKit |
