![CAS 1774364-87-2 4-Bromo-5,6-difluoro-7-(5′-hexyl-[2,2′-bithiophen]-5-yl)benzo[c][1,2,5]thiadiazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1774364-87-2.gif)
CAS RN: 1774364-87-2
4-Bromo-5,6-difluoro-7-(5′-hexyl-[2,2′-bithiophen]-5-yl)benzo[c][1,2,5]thiadiazole
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.20250808 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1774364-87-2
- Purity/Analytical Methods: >99.0%
1774364-87-2 / 4-bromo-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
Basic Information
CAS
1774364-87-2
Multi CAS
No
Molecular Formula
C20H17BrF2N2S3
Molecular Weight
499.500000
Exact Mass
497.970530
SMILES
CCCCCCC1=CC=C(S1)C2=CC=C(S2)C3=C(C(=C(C4=NSN=C34)Br)F)F
InChI
InChI=1S/C20H17BrF2N2S3/c1-2-3-4-5-6-11-7-8-12(26-11)13-9-10-14(27-13)15-17(22)18(23)16(21)20-19(15)24-28-25-20/h7-10H,2-6H2,1H3
InChIKey
WRTQFGODVSECLQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
19
Fraction Csp3
0.3
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
119.5
TPSA
25.78
LogP / Solubility
WLOGP
8.31
MLOGP
7.35
XLogP3
8.2
Consensus LogP
7.95
Log S (ESOL)
-8.21
Class (ESOL)
Insoluble
Log S (Ali)
-9.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.65
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)
0.13
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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