![CAS 1234271-15-8 4H-Thieno[3,4-c]pyrrole-4,6(5H)-dione, 1,3-dibromo-5-(2-octyldodecyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1234271-15-8.gif)
CAS RN: 1234271-15-8
4H-Thieno[3,4-c]pyrrole-4,6(5H)-dione, 1,3-dibromo-5-(2-octyldodecyl)-
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1234271-15-8
- Purity/Analytical Methods: >99.0%
1234271-15-8 / 1,3-dibromo-5-(2-octyldodecyl)thieno[3,4-c]pyrrole-4,6-dione
Basic Information
CAS
1234271-15-8
Multi CAS
No
Molecular Formula
C26H41Br2NO2S
Molecular Weight
591.500000
Exact Mass
591.120430
SMILES
CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(SC(=C2C1=O)Br)Br
InChI
InChI=1S/C26H41Br2NO2S/c1-3-5-7-9-11-12-14-16-18-20(17-15-13-10-8-6-4-2)19-29-25(30)21-22(26(29)31)24(28)32-23(21)27/h20H,3-19H2,1-2H3
InChIKey
AEUFRVVBHZLREH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
5
Fraction Csp3
0.77
Rotatable bonds
18
H-bond acceptors
3
Molar refractivity
143.8
TPSA
37.38
LogP / Solubility
WLOGP
9.77
MLOGP
8.64
XLogP3
12.3
Consensus LogP
10.24
Log S (ESOL)
-8.59
Class (ESOL)
Insoluble
Log S (Ali)
-11.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.77
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.61
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
3
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