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CAS 1234306-57-0 IN1618, 1,3-Dibromo-5-(2-hexyldecyl)-4H-thieno[3,4-c]pyrr1,3-Dibromo-5-(2-hexyldecyl)-4H-thieno[3,4-c]pyrrole-4,6(5H)-dioneole-4,6(5H)-dione molecular structure lightbox
CAS RN: 1234306-57-0

IN1618, 1,3-Dibromo-5-(2-hexyldecyl)-4H-thieno[3,4-c]pyrr1,3-Dibromo-5-(2-hexyldecyl)-4H-thieno[3,4-c]pyrrole-4,6(5H)-dioneole-4,6(5H)-dione

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4 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250331 50mg / 250mg Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260114 100mg Out of stock Inquiry
Batchno.20251113 1g Out of stock Inquiry
Batchno.20260509 250mg Out of stock Inquiry
  • Product code: starshine_CAS1234306-57-0
  • Purity/Analytical Methods: >99.0%
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1234306-57-0 / 1,3-dibromo-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione

Standard CAS: 1234306-57-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1234306-57-0
Multi CAS
No
Molecular Formula
C22H33Br2NO2S
Molecular Weight
535.400000
Exact Mass
535.057830
SMILES
CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(SC(=C2C1=O)Br)Br
InChI
InChI=1S/C22H33Br2NO2S/c1-3-5-7-9-10-12-14-16(13-11-8-6-4-2)15-25-21(26)17-18(22(25)27)20(24)28-19(17)23/h16H,3-15H2,1-2H3
InChIKey
VYMBALVLRQSMNT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
14
H-bond acceptors
3
Molar refractivity
125.33
TPSA
37.38

LogP / Solubility

WLOGP
8.21
MLOGP
7.26
XLogP3
10.1
Consensus LogP
8.52
Log S (ESOL)
-7.54
Class (ESOL)
Insoluble
Log S (Ali)
-9.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.63
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)
-0.16

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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