![CAS 137814-07-4 1,2-Bis[2-methylbenzo[b]thiophen-3-yl]-3,3,4,4,5,5-hexafluoro-1-cyclopentene molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b2287-jpgcontextbwfzdgvyfhjvb3r8ndi3otn8aw1hz2uvanblz3xondqvagi4lzg5mjg4mtm3nzy5mjyvqjiyodcuanbnfdjknjq3ntuwy2fjodlhzwrknjk4zmjkodnlzjninte2ndnlnjllntq1ytaxzwy1ndyzodbmn2m0ztrmmtg4y2u.jpeg)
CAS RN: 137814-07-4
1,2-Bis[2-methylbenzo[b]thiophen-3-yl]-3,3,4,4,5,5-hexafluoro-1-cyclopentene
Product Availability
Choose a grade to view its available package options.
7 package records5 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260601 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTB2287
- Purity/Analytical Methods: >97.0%(GC)
137814-07-4 / 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene
Basic Information
CAS
137814-07-4
Multi CAS
No
Molecular Formula
C23H14F6S2
Molecular Weight
468.500000
Exact Mass
468.044112
SMILES
CC1=C(C2=CC=CC=C2S1)C3=C(C(C(C3(F)F)(F)F)(F)F)C4=C(SC5=CC=CC=C54)C
InChI
InChI=1S/C23H14F6S2/c1-11-17(13-7-3-5-9-15(13)30-11)19-20(22(26,27)23(28,29)21(19,24)25)18-12(2)31-16-10-6-4-8-14(16)18/h3-10H,1-2H3
InChIKey
CNLMHUFAXSWHFA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
114.78
TPSA
56.5000
LogP / Solubility
WLOGP
8.56
MLOGP
7.57
XLogP3
7.6
Consensus LogP
7.91
Log S (ESOL)
-8.44
Class (ESOL)
Insoluble
Log S (Ali)
-9.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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