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CAS 205170-72-5 2,5-bis(2-thienyl)-3,4-dinitrothiophene molecular structure lightbox
CAS RN: 205170-72-5

2,5-bis(2-thienyl)-3,4-dinitrothiophene

  • Product code: SSC-096524
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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 205170-72-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

205170-72-5 / 3,4-dinitro-2,5-dithiophen-2-ylthiophene

Standard CAS: 205170-72-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205170-72-5
Multi CAS
No
Molecular Formula
C12H6N2O4S3
Molecular Weight
338.400000
Exact Mass
337.948970
SMILES
C1=CSC(=C1)C2=C(C(=C(S2)C3=CC=CS3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H6N2O4S3/c15-13(16)9-10(14(17)18)12(8-4-2-6-20-8)21-11(9)7-3-1-5-19-7/h1-6H
InChIKey
IPTUQHNCFXOVAT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
84.25
TPSA
86.28

LogP / Solubility

WLOGP
5.02
MLOGP
4.44
XLogP3
4
Consensus LogP
4.49
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.51
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
No
Log Kp (skin permeation)
-1.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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