![CAS 425629-94-3 ethyl 2-[(4-chlorophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/425629-94-3.gif)
CAS RN: 425629-94-3
ethyl 2-[(4-chlorophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260314 | 5mg / 10mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS425629-94-3
- Purity/Analytical Methods: >99.0%
425629-94-3 / ethyl 5-(4-chlorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
Basic Information
CAS
425629-94-3
Multi CAS
No
Molecular Formula
C13H12CLNO3S
Molecular Weight
297.760000
Exact Mass
297.022642
InChI
InChI=1S/C13H12ClNO3S/c1-2-18-13(17)11-10(16)7-19-12(11)15-9-5-3-8(14)4-6-9/h3-6,16H,2,7H2,1H3
InChIKey
APZUOZADGNBHOB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
77.29
TPSA
58.89
LogP / Solubility
WLOGP
3.49
MLOGP
3.08
XLogP3
3.6
Consensus LogP
3.39
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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