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CAS 165190-73-8 5,6-dinitro-4,7-bis(thiophen-2-yl)-2,1,3-benzothiadiazole molecular structure lightbox
CAS RN: 165190-73-8

5,6-dinitro-4,7-bis(thiophen-2-yl)-2,1,3-benzothiadiazole

  • Product code: SSC-072202
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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: ≥95%
  • 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 165190-73-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

165190-73-8 / 5,6-dinitro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole

Standard CAS: 165190-73-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
165190-73-8
Multi CAS
No
Molecular Formula
C14H6N4O4S3
Molecular Weight
390.400000
Exact Mass
389.955118
SMILES
C1=CSC(=C1)C2=C(C(=C(C3=NSN=C23)C4=CC=CS4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H6N4O4S3/c19-17(20)13-9(7-3-1-5-23-7)11-12(16-25-15-11)10(14(13)18(21)22)8-4-2-6-24-8/h1-6H
InChIKey
IOGOAIJQRLPNKE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
19
Rotatable bonds
4
H-bond acceptors
9
Molar refractivity
97.35
TPSA
112.06

LogP / Solubility

WLOGP
4.96
MLOGP
4.39
XLogP3
4.1
Consensus LogP
4.48
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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