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CAS 1308671-90-0 3-(5-Bromo-2-thienyl)-2,5-bis(2-ethylhexyl)-6-(2-thienyl)pyrrolo[3,4-c]pyrrole-1,4-dione molecular structure lightbox
CAS RN: 1308671-90-0

3-(5-Bromo-2-thienyl)-2,5-bis(2-ethylhexyl)-6-(2-thienyl)pyrrolo[3,4-c]pyrrole-1,4-dione

Product Availability

Choose a grade to view its available package options.

8 package records6 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250810 1g Out of stock Inquiry
Batchno.20260120 200mg Out of stock Inquiry
Batchno.20250606 250mg In stock Inquiry
Batchno.20260325 50mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250730 100mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260119 100mg In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20250831 1g In stock Shanghai Inquiry
Batchno.20260414 250mg In stock Shanghai, Chengdu Inquiry
  • Product code: SSC-037417
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1308671-90-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

1308671-90-0 / 4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

Standard CAS: 1308671-90-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1308671-90-0
Multi CAS
No
Molecular Formula
C30H39BrN2O2S2
Molecular Weight
603.700000
Exact Mass
602.163630
SMILES
CCCCC(CC)CN1C(=C2C(=C(N(C2=O)CC(CC)CCCC)C3=CC=C(S3)Br)C1=O)C4=CC=CS4
InChI
InChI=1S/C30H39BrN2O2S2/c1-5-9-12-20(7-3)18-32-27(22-14-11-17-36-22)25-26(30(32)35)28(23-15-16-24(31)37-23)33(29(25)34)19-21(8-4)13-10-6-2/h11,14-17,20-21H,5-10,12-13,18-19H2,1-4H3
InChIKey
IUJFPKGBQVGKRW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
10
Fraction Csp3
0.53
Rotatable bonds
14
H-bond acceptors
4
Molar refractivity
160.22
TPSA
40.62

LogP / Solubility

WLOGP
8.81
MLOGP
7.8
XLogP3
8.9
Consensus LogP
8.5
Log S (ESOL)
-8.41
Class (ESOL)
Insoluble
Log S (Ali)
-10.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.58
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.15

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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