(2E)-3-[2,6-Dichloro-4-[[[4-[3-[(1S)-1-(hexyloxy)ethyl]-2-methoxyphenyl]-2-thiazolyl]amino]carbonyl]phenyl]-2-methyl-2-propenoic acid

C29H32Cl2N2O5SCAS 1110766-97-6591.54 g/mol

Open in Covalent MOL file
OOSNNHOClOOHCl
AlkeneAmideAryl halideCarboxylic acidEther

Properties

Molecular formula
C29H32Cl2N2O5S
Molar mass
591.54 g/mol
Exact mass
590.1409 Da
logP
8.52Crippen estimate
Polar surface area
97.8 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
13
Stereocentres
Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1110766-97-6
SMILES
CCCCCCO[C@@H](C)C1=CC=CC(=C1OC)C2=CSC(=N2)NC(=O)C3=CC(=C(C(=C3)Cl)/C=C(\C)/C(=O)O)Cl
InChIKey
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
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 7.88 (s, 2H), 7.71 (s, 1H), 7.57 (dd, J = 7.7, 1.6 Hz, 1H), 7.40 (br s, 1H), 7.33 (s, 1H), 7.30 (dd, J = 7.7, 1.6 Hz, 1H), 7.05 (t, J = 7.7 Hz, 1H), 4.67 (q, J = 7.0 Hz, 1H), 3.80 (s, 3H), 3.45 (t, J = 7.0 Hz, 2H), 1.71 (s, 3H), 1.60 (quint, J = 7.0 Hz, 2H), 1.54 (d, J = 7.0 Hz, 3H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.2, 166.8, 163.6, 157.2, 156.9, 141.3, 139.6, 134.7, 133.6, 127.4, 127.1, 126.9, 126.9, 125.4, 124.3, 121.3, 118.8, 81.8, 69.9, 56.0, 32.5, 31.0, 26.3, 23.1, 22.9, 17.2, 14.0.
[M + H]+
[M + H]+ Calcd for C29H33Cl2N2O5S 591.1482
[M + Na]+
[M + Na]+ Calcd for C29H32Cl2N2NaO5S 613.1301
[M − H]−
[M − H]− Calcd for C29H31Cl2N2O5S 589.1336
Elemental analysis
Anal. Calcd for C29H32Cl2N2O5S: C, 58.88; H, 5.45; N, 4.74; S, 5.42.

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Names and synonyms

4 names
  • 2-Propenoic acid, 3-[2,6-dichloro-4-[[[4-[3-[(1S)-1-(hexyloxy)ethyl]-2-methoxyphenyl]-2-thiazolyl]amino]carbonyl]phenyl]-2-methyl-, (2E)-
  • Lusutrombopag
  • S 888711
  • Mulpleo

Work with (2E)-3-[2,6-Dichloro-4-[[[4-[3-[(1S)-1-(hexyloxy)ethyl]-2-methoxyphenyl]-2-thiazolyl]amino]carbonyl]phenyl]-2-methyl-2-propenoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-(4-(2,4-Dimethylphenyl)-2-thiazolyl)benzamide313553-47-830 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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