![CAS 852246-52-7 2-Methyl-α-[2-[[[(4-methylphenyl)sulfonyl]oxy]imino]-3(2H)-thienylidene]benzeneacetonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/852246-52-7.gif)
CAS RN: 852246-52-7
2-Methyl-α-[2-[[[(4-methylphenyl)sulfonyl]oxy]imino]-3(2H)-thienylidene]benzeneacetonitrile
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251202 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS852246-52-7
- Purity/Analytical Methods: >99.0%
852246-52-7 / [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
Basic Information
CAS
852246-52-7
Multi CAS
Yes
Molecular Formula
C20H16N2O3S2
Molecular Weight
396.500000
Exact Mass
396.060235
InChI
InChI=1S/C20H16N2O3S2/c1-14-7-9-16(10-8-14)27(23,24)25-22-20-18(11-12-26-20)19(13-21)17-6-4-3-5-15(17)2/h3-12H,1-2H3/b19-18+,22-20-
InChIKey
SJFUUYIYTZCECB-LWOGSDDFSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
107.33
TPSA
79.52
LogP / Solubility
WLOGP
4.56
MLOGP
4.04
XLogP3
4.8
Consensus LogP
4.47
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.5
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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