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Molecule
Eprosartan
CAS: 133040-01-4 · C23H24N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 133040-01-4
- Molecular Formula
- C23H24N2O4S
- Molecular Mass
- 424.52 g/mol
Identifiers
CAS Registry Number
133040-01-4
SMILES
CCCCc1ncc(/C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChI Key
OROAFUQRIXKEMV-LDADJPATSA-N
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+
Names and Synonyms
- Eprosartan Synonym
- 2-Thiophenepropanoic acid, α-[[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-, (αE)- Synonym
- 2-Thiophenepropanoic acid, α-[[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-, (E)- Synonym
- (αE)-α-[[2-Butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-2-thiophenepropanoic acid Synonym
- SKF 108566 Synonym
- SKB 108566 Synonym
- Eprosartan Synonym
- (E)-2-Butyl-1-(p-carboxybenzyl)-α-2-thenylimidazole-5-acrylic acid Synonym
- Teveten Synonym
- Navixen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.52 g/mol | CAS Common Chemistry |
| 424.52200000000016 g/mol | RDKit | |
| 424.522 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 92.42 Ų | RDKit |
| 89.97 Ų | chempirical lib | |
| LogP | 4.744400000000003 | RDKit |
| 4.7444 | RDKit | |
| Molar Refractivity | 116.97810000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2609 | RDKit |
| Exact Mass | 424.14567824799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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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 = 424.52 g/mol. Edit any field — others recompute live.
