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CAS 1283598-36-6 4,7-Bis(5-broMo-4-octylthiophen-2-yl)-5,6-difluorobenzo[c][1,2,5] thiadiazole molecular structure lightbox
CAS RN: 1283598-36-6

4,7-Bis(5-broMo-4-octylthiophen-2-yl)-5,6-difluorobenzo[c][1,2,5] thiadiazole

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250420 250mg / 500mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1283598-36-6
  • Purity/Analytical Methods: >99.0%
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1283598-36-6 / 4,7-bis(5-bromo-4-octylthiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole

Standard CAS: 1283598-36-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1283598-36-6
Multi CAS
No
Molecular Formula
C30H36Br2F2N2S3
Molecular Weight
718.600000
Exact Mass
718.035490
SMILES
CCCCCCCCC1=C(SC(=C1)C2=C(C(=C(C3=NSN=C23)C4=CC(=C(S4)Br)CCCCCCCC)F)F)Br
InChI
InChI=1S/C30H36Br2F2N2S3/c1-3-5-7-9-11-13-15-19-17-21(37-29(19)31)23-25(33)26(34)24(28-27(23)35-39-36-28)22-18-20(30(32)38-22)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKey
HCLOLOKPUVNSGX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
19
Fraction Csp3
0.53
Rotatable bonds
16
H-bond acceptors
5
Molar refractivity
173.52
TPSA
25.78

LogP / Solubility

WLOGP
12.76
MLOGP
11.29
XLogP3
14.8
Consensus LogP
12.95
Log S (ESOL)
-11.64
Class (ESOL)
Insoluble
Log S (Ali)
-14.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.84
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)
1.95

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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