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Molecule
(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
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Basic Information
- CAS Registry Number
- 1110766-97-6
- Molecular Formula
- C29H32Cl2N2O5S
- Molecular Mass
- 591.56 g/mol
Identifiers
CAS Registry Number
1110766-97-6
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 Key
NOZIJMHMKORZBA-KJCUYJGMSA-N
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
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 Systematic Name
- 2-Propenoic acid, 3-[2,6-dichloro-4-[[[4-[3-[(1S)-1-(hexyloxy)ethyl]-2-methoxyphenyl]-2-thiazolyl]amino]carbonyl]phenyl]-2-methyl-, (2E)- Synonym
- (2E)-3-[2,6-Dichloro-4-[[[4-[3-[(1S)-1-(hexyloxy)ethyl]-2-methoxyphenyl]-2-thiazolyl]amino]carbonyl]phenyl]-2-methyl-2-propenoic acid Synonym
- Lusutrombopag Synonym
- S 888711 Synonym
- Mulpleo Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 591.56 g/mol | CAS Common Chemistry |
| 591.5570000000001 g/mol | RDKit | |
| 591.557 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 |
| 101.24 Ų | RDKit | |
| 100.71 Ų | chempirical lib | |
| LogP | 8.907600000000004 | RDKit |
| 8.9076 | RDKit | |
| Molar Refractivity | 159.18559999999974 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3448 | RDKit |
| Exact Mass | 590.140898484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 591.56 g/mol. Edit any field — others recompute live.
