![CAS 52200-22-3 2-[(DIMETHYLAMINO)METHYLENE]-3-OXO-3-(2-THIENYL)PROPANENITRILE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/52200-22-3.gif)
CAS RN: 52200-22-3
2-[(DIMETHYLAMINO)METHYLENE]-3-OXO-3-(2-THIENYL)PROPANENITRILE
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.20251024 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS52200-22-3
- Purity/Analytical Methods: >99.0%
52200-22-3 / (E)-3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile
Basic Information
CAS
52200-22-3
Multi CAS
Yes
Molecular Formula
C10H10N2OS
Molecular Weight
206.270000
Exact Mass
206.051384
InChI
InChI=1S/C10H10N2OS/c1-12(2)7-8(6-11)10(13)9-4-3-5-14-9/h3-5,7H,1-2H3/b8-7+
InChIKey
JQZFGDHPUCKBHT-BQYQJAHWSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
56.03
TPSA
44.1
LogP / Solubility
WLOGP
1.9
MLOGP
1.67
XLogP3
1.9
Consensus LogP
1.82
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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