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CAS 1171974-28-9 4,7-Bis(5-n-octyl-2-thienyl)-2,1,3-benzothiadiazole molecular structure lightbox
CAS RN: 1171974-28-9

4,7-Bis(5-n-octyl-2-thienyl)-2,1,3-benzothiadiazole

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260527 100mg In stock Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20250912 1g Out of stock Inquiry
Batchno.20251011 250mg In stock Shenzhen, Tianjin Inquiry
  • Product code: SSC-017071
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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: ≥98%
  • 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 1171974-28-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Hong Kong Inquiry

1171974-28-9 / 4,7-bis(5-octylthiophen-2-yl)-2,1,3-benzothiadiazole

4,7-Bis(5-n-octyl-2-thienyl)-2,1,3-benzothiadiazole | 4,7-Bis(5-octyl-2-thienyl)-2,1,3-benzothiadiazole | MFCD28976158

Standard CAS: 1171974-28-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1171974-28-9
Multi CAS
No
Molecular Formula
C30H40N2S3
Molecular Weight
524.900000
Exact Mass
524.235363
SMILES
CCCCCCCCC1=CC=C(S1)C2=CC=C(C3=NSN=C23)C4=CC=C(S4)CCCCCCCC
InChI
InChI=1S/C30H40N2S3/c1-3-5-7-9-11-13-15-23-17-21-27(33-23)25-19-20-26(30-29(25)31-35-32-30)28-22-18-24(34-28)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3
InChIKey
CPPGJRXHRGQCHC-UHFFFAOYSA-N
Synonyms
4,7-Bis(5-n-octyl-2-thienyl)-2,1,3-benzothiadiazole 4,7-Bis(5-octyl-2-thienyl)-2,1,3-benzothiadiazole MFCD28976158 4,7-bis(5-octylthiophen-2-yl)-2,1,3-benzothiadiazole 4,7-Bis(5-octylthiophen-2-yl)benzo[c][1,2,5]thiadiazole

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
19
Fraction Csp3
0.53
Rotatable bonds
16
H-bond acceptors
5
Molar refractivity
158.2
TPSA
25.78

LogP / Solubility

WLOGP
10.95
MLOGP
9.68
XLogP3
12.3
Consensus LogP
10.98
Log S (ESOL)
-9.34
Class (ESOL)
Insoluble
Log S (Ali)
-11.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.08
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)
1.86

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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