![CAS 583050-69-5 2,7-Dihexyl[1]benzothieno[3,2-b][1]benzothiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/583050-69-5.gif)
CAS RN: 583050-69-5
2,7-Dihexyl[1]benzothieno[3,2-b][1]benzothiophene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250923 | 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS583050-69-5
- Purity/Analytical Methods: >99.0%
583050-69-5 / 2,7-dihexyl-[1]benzothiolo[3,2-b][1]benzothiole
Basic Information
CAS
583050-69-5
Multi CAS
No
Molecular Formula
C26H32S2
Molecular Weight
408.700000
Exact Mass
408.194543
InChI
InChI=1S/C26H32S2/c1-3-5-7-9-11-19-13-15-21-23(17-19)27-26-22-16-14-20(12-10-8-6-4-2)18-24(22)28-25(21)26/h13-18H,3-12H2,1-2H3
InChIKey
GTUMEQIMGZHVQW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.46
Rotatable bonds
10
H-bond acceptors
2
Molar refractivity
130.41
TPSA
56.5000
LogP / Solubility
WLOGP
9.51
MLOGP
8.4
XLogP3
11.3
Consensus LogP
9.74
Log S (ESOL)
-8.13
Class (ESOL)
Insoluble
Log S (Ali)
-9.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.41
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)
1.54
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
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