![CAS 1334686-71-3 4,7-Bis(5-bromothiophen-2-yl)-5,6-bis(dodecyloxy)benzo[c][1,2,5]thiadiazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1334686-71-3.gif)
CAS RN: 1334686-71-3
4,7-Bis(5-bromothiophen-2-yl)-5,6-bis(dodecyloxy)benzo[c][1,2,5]thiadiazole
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS1334686-71-3
- Purity/Analytical Methods: >99.0%
1334686-71-3 / 4,7-bis(5-bromothiophen-2-yl)-5,6-didodecoxy-2,1,3-benzothiadiazole
Basic Information
CAS
1334686-71-3
Multi CAS
No
Molecular Formula
C38H54Br2N2O2S3
Molecular Weight
826.900000
Exact Mass
826.169370
SMILES
CCCCCCCCCCCCOC1=C(C2=NSN=C2C(=C1OCCCCCCCCCCCC)C3=CC=C(S3)Br)C4=CC=C(S4)Br
InChI
InChI=1S/C38H54Br2N2O2S3/c1-3-5-7-9-11-13-15-17-19-21-27-43-37-33(29-23-25-31(39)45-29)35-36(42-47-41-35)34(30-24-26-32(40)46-30)38(37)44-28-22-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22,27-28H2,1-2H3
InChIKey
MMCQXCRWMJXWLQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
19
Fraction Csp3
0.63
Rotatable bonds
26
H-bond acceptors
7
Molar refractivity
214.12
TPSA
44.24
LogP / Solubility
WLOGP
15.27
MLOGP
13.52
XLogP3
17.6
Consensus LogP
15.46
Log S (ESOL)
-13.17
Class (ESOL)
Insoluble
Log S (Ali)
-17.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.83
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)
3.08
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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