![CAS 1361034-02-7 4-Bromo-7-(5′-hexyl-[2,2′-bithiophen]-5-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1361034-02-7.gif)
CAS RN: 1361034-02-7
4-Bromo-7-(5′-hexyl-[2,2′-bithiophen]-5-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1361034-02-7
- Purity/Analytical Methods: >99.0%
1361034-02-7 / 4-bromo-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
Basic Information
CAS
1361034-02-7
Multi CAS
No
Molecular Formula
C19H18BrN3S3
Molecular Weight
464.500000
Exact Mass
462.984620
SMILES
CCCCCCC1=CC=C(S1)C2=CC=C(S2)C3=CN=C(C4=NSN=C34)Br
InChI
InChI=1S/C19H18BrN3S3/c1-2-3-4-5-6-12-7-8-15(24-12)16-10-9-14(25-16)13-11-21-19(20)18-17(13)22-26-23-18/h7-11H,2-6H2,1H3
InChIKey
CCNDLMXGCGLJRL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
19
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
117.38
TPSA
38.67
LogP / Solubility
WLOGP
7.43
MLOGP
6.57
XLogP3
7.3
Consensus LogP
7.1
Log S (ESOL)
-7.48
Class (ESOL)
Insoluble
Log S (Ali)
-8.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.68
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)
-0.28
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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