CAS RN: 308831-94-9
ethyl 2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
- Product code: SSC-135996
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: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
308831-94-9 / ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
Basic Information
CAS
308831-94-9
Multi CAS
Yes
Molecular Formula
C24F2H22N2O6S
Molecular Weight
504.500000
Exact Mass
504.116664
InChI
InChI=1S/C24H22F2N2O6S/c1-4-33-23(29)20-14(3)21(15-9-11-16(12-10-15)28(31)32)35-22(20)27(24(30)34-5-2)13-17-18(25)7-6-8-19(17)26/h6-12H,4-5,13H2,1-3H3
InChIKey
VEQKKZQAOCWPKO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
17
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
7
Molar refractivity
126.67
TPSA
98.98
LogP / Solubility
WLOGP
6.25
MLOGP
5.54
XLogP3
5.8
Consensus LogP
5.86
Log S (ESOL)
-6.74
Class (ESOL)
Insoluble
Log S (Ali)
-8.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.09
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.36
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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