CAS RN: 308831-93-8
ethyl 2-((ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
- Product code: SSC-135995
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 | Beijing | Inquiry |
308831-93-8 / ethyl 2-(ethoxycarbonylamino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
Basic Information
CAS
308831-93-8
Multi CAS
No
Molecular Formula
C17H18N2O6S
Molecular Weight
378.400000
Exact Mass
378.088557
InChI
InChI=1S/C17H18N2O6S/c1-4-24-16(20)13-10(3)14(26-15(13)18-17(21)25-5-2)11-6-8-12(9-7-11)19(22)23/h6-9H,4-5H2,1-3H3,(H,18,21)
InChIKey
JKWXCLIILRALMG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
97.75
TPSA
107.77
LogP / Solubility
WLOGP
4.38
MLOGP
3.87
XLogP3
4.5
Consensus LogP
4.25
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.47
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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