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CAS 7733-96-2 [5-oxido-4-(thiophene-2-carbonyl)-1,2,5-oxadiazol-5-ium-3-yl]-thiophen-2-ylmethanone molecular structure lightbox
CAS RN: 7733-96-2

[5-oxido-4-(thiophene-2-carbonyl)-1,2,5-oxadiazol-5-ium-3-yl]-thiophen-2-ylmethanone

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250412 5mg / 10mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS7733-96-2
  • Purity/Analytical Methods: >99.0%
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7733-96-2 / [5-oxido-4-(thiophene-2-carbonyl)-1,2,5-oxadiazol-5-ium-3-yl]-thiophen-2-ylmethanone

Standard CAS: 7733-96-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
7733-96-2
Multi CAS
No
Molecular Formula
C12H6N2O4S2
Molecular Weight
306.300000
Exact Mass
305.976899
InChI
InChI=1S/C12H6N2O4S2/c15-11(7-3-1-5-19-7)9-10(14(17)18-13-9)12(16)8-4-2-6-20-8/h1-6H
InChIKey
RUQGCDMXFBOTMW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
15
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
70.97
TPSA
87.11

LogP / Solubility

WLOGP
1.89
MLOGP
1.68
XLogP3
3.4
Consensus LogP
2.32
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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