CAS RN: 1192352-10-5
4,7-Bis(5-bromothiophen-2-yl)-5,6-bis(n-octyloxy)-2,1,3-benzothiadiazole
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: ICTB5753
- Purity/Analytical Methods: >98.0%(HPLC)
1192352-10-5 / 4,7-bis(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
4,7-BIS(5-BROMOTHIOPHEN-2-YL)-5,6-BIS(OCTYLOXY)-2,1,3-BENZOTHIADIAZOLE | DTXSID20737200 | RefChem:286022
Basic Information
CAS
1192352-10-5
Multi CAS
No
Molecular Formula
C30H38Br2N2O2S3
Molecular Weight
714.600000
Exact Mass
714.044170
SMILES
CCCCCCCCOC1=C(C2=NSN=C2C(=C1OCCCCCCCC)C3=CC=C(S3)Br)C4=CC=C(S4)Br
InChI
InChI=1S/C30H38Br2N2O2S3/c1-3-5-7-9-11-13-19-35-29-25(21-15-17-23(31)37-21)27-28(34-39-33-27)26(22-16-18-24(32)38-22)30(29)36-20-14-12-10-8-6-4-2/h15-18H,3-14,19-20H2,1-2H3
InChIKey
QNBPEQCRDXBBCR-UHFFFAOYSA-N
Synonyms
4,7-BIS(5-BROMOTHIOPHEN-2-YL)-5,6-BIS(OCTYLOXY)-2,1,3-BENZOTHIADIAZOLE
DTXSID20737200
RefChem:286022
DTXCID30687944
4,7-Bis(5-bromothiophen-2-yl)-5,6-bis(octyloxy)benzo[c][1,2,5]thiadiazole
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
19
Fraction Csp3
0.53
Rotatable bonds
18
H-bond acceptors
7
Molar refractivity
177.18
TPSA
44.24
LogP / Solubility
WLOGP
12.15
MLOGP
10.76
XLogP3
13.3
Consensus LogP
12.07
Log S (ESOL)
-11.1
Class (ESOL)
Insoluble
Log S (Ali)
-14.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.55
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)
1.55
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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