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CAS 457931-23-6 4,7-Bis(5-bromo-4-n-octyl-2-thienyl)-2,1,3-benzothiadiazole molecular structure lightbox
CAS RN: 457931-23-6

4,7-Bis(5-bromo-4-n-octyl-2-thienyl)-2,1,3-benzothiadiazole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250422 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: ICTB4684
  • Purity/Analytical Methods: >97.0%(HPLC)
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457931-23-6 / 4,7-bis(5-bromo-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole

Standard CAS: 457931-23-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
457931-23-6
Multi CAS
No
Molecular Formula
C30H38BR2N2S3
Molecular Weight
682.600000
Exact Mass
682.054340
InChI
InChI=1S/C30H38Br2N2S3/c1-3-5-7-9-11-13-15-21-19-25(35-29(21)31)23-17-18-24(28-27(23)33-37-34-28)26-20-22(30(32)36-26)16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3
InChIKey
AMYLTENEOQNKGO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
19
Fraction Csp3
0.53
Rotatable bonds
16
H-bond acceptors
5
Molar refractivity
173.6
TPSA
25.78

LogP / Solubility

WLOGP
12.48
MLOGP
11.04
XLogP3
14.6
Consensus LogP
12.71
Log S (ESOL)
-11.26
Class (ESOL)
Insoluble
Log S (Ali)
-14.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.38
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.98

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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