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CAS 761416-46-0 4,7-Bis(4-hexylthiophen-2-yl)benzo[c][1,2,5]thiadiazole molecular structure lightbox
CAS RN: 761416-46-0

4,7-Bis(4-hexylthiophen-2-yl)benzo[c][1,2,5]thiadiazole

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250718 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS761416-46-0
  • Purity/Analytical Methods: >99.0%
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761416-46-0 / 4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole

Standard CAS: 761416-46-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
761416-46-0
Multi CAS
No
Molecular Formula
C26H32N2S3
Molecular Weight
468.700000
Exact Mass
468.172763
InChI
InChI=1S/C26H32N2S3/c1-3-5-7-9-11-19-15-23(29-17-19)21-13-14-22(26-25(21)27-31-28-26)24-16-20(18-30-24)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3
InChIKey
XGYRDJVAFZVRTE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
19
Fraction Csp3
0.46
Rotatable bonds
12
H-bond acceptors
5
Molar refractivity
139.73
TPSA
25.78

LogP / Solubility

WLOGP
9.39
MLOGP
8.3
XLogP3
10.4
Consensus LogP
9.36
Log S (ESOL)
-8.33
Class (ESOL)
Insoluble
Log S (Ali)
-10.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.94
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)
1.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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