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CAS 1402460-83-6 4-Bromo-5-fluoro-7-(5′-hexyl-[2,2′-bithiophen]-5-yl)benzo[c][1,2,5]thiadiazole molecular structure lightbox
CAS RN: 1402460-83-6

4-Bromo-5-fluoro-7-(5′-hexyl-[2,2′-bithiophen]-5-yl)benzo[c][1,2,5]thiadiazole

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Batchno.20250329 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1402460-83-6
  • Purity/Analytical Methods: >99.0%
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1402460-83-6 / 4-bromo-5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

Standard CAS: 1402460-83-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1402460-83-6
Multi CAS
No
Molecular Formula
C20H18BrFN2S3
Molecular Weight
481.500000
Exact Mass
479.979950
SMILES
CCCCCCC1=CC=C(S1)C2=CC=C(S2)C3=CC(=C(C4=NSN=C34)Br)F
InChI
InChI=1S/C20H18BrFN2S3/c1-2-3-4-5-6-12-7-8-16(25-12)17-10-9-15(26-17)13-11-14(22)18(21)20-19(13)23-27-24-20/h7-11H,2-6H2,1H3
InChIKey
KNNYTUARCHTCIB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
19
Fraction Csp3
0.3
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
119.55
TPSA
25.78

LogP / Solubility

WLOGP
8.17
MLOGP
7.23
XLogP3
8.1
Consensus LogP
7.83
Log S (ESOL)
-8.03
Class (ESOL)
Insoluble
Log S (Ali)
-9.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.41
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)
0.15

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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