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2-Thiophenepropanoic Acid, Α-[[2-Butyl-1-[(4-Carboxyphenyl)Methyl]-1H-Imidazol-5-Yl]Methylene]-, (Αe)-, Methanesulfonate (1:1)
CAS: 144143-96-4 | C24H28N2O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144143-96-4
Molecular Formula:
C24H28N2O7S2
Molecular Mass:
520.63 g/mol
Names and Synonyms:
2-Thiophenepropanoic Acid, Α-[[2-Butyl-1-[(4-Carboxyphenyl)Methyl]-1H-Imidazol-5-Yl]Methylene]-, (Αe)-, Methanesulfonate (1:1)
2-Thiophenepropanoic acid, α-[[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-, (αE)-, methanesulfonate (1:1)
2-Thiophenepropanoic acid, α-[[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-, (E)-, monomethanesulfonate
2-Thiophenepropanoic acid, α-[[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-, (αE)-, monomethanesulfonate
SKF 108566J
Eprosartan mesylate
Eprosartan methanesulfonate
Identifiers:
SMILES:
CCCCc1ncc(/C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.CS(=O)(=O)O
InChI:
InChI=1S/C23H24N2O4S.CH4O3S/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;1-5(2,3)4/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29);1H3,(H,2,3,4)/b18-12+;
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 | 520.63 g/mol | CAS Common Chemistry |
| 520.6290000000002 g/mol | RDKit | |
| 520.133793236 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)CN2C(=CN=C2CCCC)C=C(C(=O)O)CC=3SC=CC3.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H24N2O4S.CH4O3S/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;1-5(2,3)4/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29);1H3,(H,2,3,4)/b18-12+; | CAS Common Chemistry |
| InChI Key | InChIKey=DJSLTDBPKHORNY-XMMWENQYSA-N | CAS Common Chemistry |
| Name | 2-Thiophenepropanoic acid, α-[[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl]methylene]-, (αE)-, methanesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 146.79 Ų | RDKit |
| LogP | 4.248400000000002 | RDKit |
| Molar Refractivity | 134.4507 | RDKit |
