![CAS 1628940-31-7 [2,2′:5′,2”-Terthiophene]-5-carboxaldehyde, 5”-bromo-3′,3”-dihexyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1628940-31-7.gif)
CAS RN: 1628940-31-7
[2,2′:5′,2”-Terthiophene]-5-carboxaldehyde, 5”-bromo-3′,3”-dihexyl-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250709 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1628940-31-7
- Purity/Analytical Methods: >99.0%
1628940-31-7 / 5-[5-(5-bromo-3-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophene-2-carbaldehyde
Basic Information
CAS
1628940-31-7
Multi CAS
No
Molecular Formula
C25H31BrOS3
Molecular Weight
523.600000
Exact Mass
522.072040
SMILES
CCCCCCC1=C(SC(=C1)C2=C(C=C(S2)Br)CCCCCC)C3=CC=C(S3)C=O
InChI
InChI=1S/C25H31BrOS3/c1-3-5-7-9-11-18-15-22(29-24(18)21-14-13-20(17-27)28-21)25-19(16-23(26)30-25)12-10-8-6-4-2/h13-17H,3-12H2,1-2H3
InChIKey
BHEQNSDXCBNBQE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.48
Rotatable bonds
13
H-bond acceptors
4
Molar refractivity
139.72
TPSA
17.07
LogP / Solubility
WLOGP
10.03
MLOGP
8.86
XLogP3
11.1
Consensus LogP
10
Log S (ESOL)
-8.91
Class (ESOL)
Insoluble
Log S (Ali)
-11.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.94
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)
1.2
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
2.5
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