CAS RN: 161726-69-8
5”-Bromo-2,2′:5′,2”-terthiophene-5-carboxaldehyde
Product Availability
Choose a grade to view its available package options.
7 package records7 with current stock2 grade groups
- Product code: ICTB2058
- Purity/Analytical Methods: >94.0%(GC)
161726-69-8 / 5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde
Basic Information
CAS
161726-69-8
Multi CAS
No
Molecular Formula
C13H7BrOS3
Molecular Weight
355.300000
Exact Mass
353.884240
SMILES
C1=C(SC(=C1)C2=CC=C(S2)C3=CC=C(S3)Br)C=O
InChI
InChI=1S/C13H7BrOS3/c14-13-6-5-12(18-13)11-4-3-10(17-11)9-2-1-8(7-15)16-9/h1-7H
InChIKey
DSYKMLTVEGWLFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
15
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
84.03
TPSA
17.07
LogP / Solubility
WLOGP
5.78
MLOGP
5.11
XLogP3
5.2
Consensus LogP
5.36
Log S (ESOL)
-6.1
Class (ESOL)
Insoluble
Log S (Ali)
-6.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.13
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)
-0.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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