Back to Search
(2E)-3-[2,6-Dichloro-4-[[[4-[3-[(1S)-1-(Hexyloxy)Ethyl]-2-Methoxyphenyl]-2-Thiazolyl]Amino]Carbonyl]Phenyl]-2-Methyl-2-Propenoic Acid
CAS: 1110766-97-6 | C29H32Cl2N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1110766-97-6
Molecular Formula:
C29H32Cl2N2O5S
Molecular Mass:
591.56 g/mol
Names and Synonyms:
(2E)-3-[2,6-Dichloro-4-[[[4-[3-[(1S)-1-(Hexyloxy)Ethyl]-2-Methoxyphenyl]-2-Thiazolyl]Amino]Carbonyl]Phenyl]-2-Methyl-2-Propenoic Acid
2-Propenoic acid, 3-[2,6-dichloro-4-[[[4-[3-[(1S)-1-(hexyloxy)ethyl]-2-methoxyphenyl]-2-thiazolyl]amino]carbonyl]phenyl]-2-methyl-, (2E)-
(2E)-3-[2,6-Dichloro-4-[[[4-[3-[(1S)-1-(hexyloxy)ethyl]-2-methoxyphenyl]-2-thiazolyl]amino]carbonyl]phenyl]-2-methyl-2-propenoic acid
Lusutrombopag
S 888711
Mulpleo
Identifiers:
SMILES:
CCCCCCO[C@@H](C)c1cccc(-c2csc(N=C(O)c3cc(Cl)c(/C=C(C)C(=O)O)c(Cl)c3)n2)c1OC
InChI:
InChI=1S/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t18-/m0/s1
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 | 591.56 g/mol | CAS Common Chemistry |
| 591.5570000000001 g/mol | RDKit | |
| 590.140898484 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=CC1=C(Cl)C=C(C=C1Cl)C(=O)NC2=NC(=CS2)C=3C=CC=C(C3OC)C(OCCCCCC)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NOZIJMHMKORZBA-KJCUYJGMSA-N | CAS Common Chemistry |
| Name | (2E)-3-[2,6-Dichloro-4-[[[4-[3-[(1S)-1-(hexyloxy)ethyl]-2-methoxyphenyl]-2-thiazolyl]amino]carbonyl]phenyl]-2-methyl-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 101.24000000000001 Ų | RDKit |
| LogP | 8.907600000000004 | RDKit |
| Molar Refractivity | 159.18559999999974 | RDKit |
