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CAS RN: 1401089-31-3
N-(2,4-Dimethoxyphenyl)-N-(1-oxo-2-propyn-1-yl)-2-(2-thienyl)glycyl-glycine ethyl ester
Product Availability
Choose a grade to view its available package options.
8 package records8 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260531 | 1mg / 5mg / 25mg / 100mg | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250419 | 100mg | In stock | Shanghai | Inquiry | |
| Batchno.20250510 | 10mg | In stock | Shanghai | Inquiry | |
| Batchno.20260323 | 1mg | In stock | Shanghai | Inquiry | |
| Batchno.20251208 | 250mg | In stock | Shanghai | Inquiry | |
| Batchno.20250302 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20260508 | 50mg | In stock | Shanghai | Inquiry | |
| Batchno.20251113 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1401089-31-3
- Purity/Analytical Methods: >99.0%
1401089-31-3 / ethyl 2-[[2-(2,4-dimethoxy-N-prop-2-ynoylanilino)-2-thiophen-2-ylacetyl]amino]acetate
Basic Information
CAS
1401089-31-3
Multi CAS
No
Molecular Formula
C21H22N2O6S
Molecular Weight
430.500000
Exact Mass
430.119858
SMILES
CCOC(=O)CNC(=O)C(C1=CC=CS1)N(C2=C(C=C(C=C2)OC)OC)C(=O)C#C
InChI
InChI=1S/C21H22N2O6S/c1-5-18(24)23(15-10-9-14(27-3)12-16(15)28-4)20(17-8-7-11-30-17)21(26)22-13-19(25)29-6-2/h1,7-12,20H,6,13H2,2-4H3,(H,22,26)
InChIKey
AHOOZADJPNUFOQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
1
Molar refractivity
112.57
TPSA
94.17
LogP / Solubility
WLOGP
2.15
MLOGP
1.92
XLogP3
2.7
Consensus LogP
2.26
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-3.82
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
3
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
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