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CAS 886746-58-3 4,8-di(5-bromothiophene-2-yl)benzo[1,2-c:4,5-c’]bis[1,2,5]thiadiazole molecular structure lightbox
CAS RN: 886746-58-3

4,8-di(5-bromothiophene-2-yl)benzo[1,2-c:4,5-c’]bis[1,2,5]thiadiazole

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251228 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS886746-58-3
  • Purity/Analytical Methods: >99.0%
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886746-58-3 / 2,8-bis(5-bromothiophen-2-yl)-5lambda4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

Standard CAS: 886746-58-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
886746-58-3
Multi CAS
Yes
Molecular Formula
C14H4BR2N4S4
Molecular Weight
516.300000
Exact Mass
515.766510
InChI
InChI=1S/C14H4Br2N4S4/c15-7-3-1-5(21-7)9-11-13(19-23-17-11)10(6-2-4-8(16)22-6)14-12(9)18-24-20-14/h1-4H
InChIKey
ZKKKKDLZPJWDRO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
19
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
110.98
TPSA
50.5

LogP / Solubility

WLOGP
7.4
MLOGP
6.55
XLogP3
7.5
Consensus LogP
7.15
Log S (ESOL)
-8.16
Class (ESOL)
Insoluble
Log S (Ali)
-9.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.62

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
3.5

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