![CAS 1268524-67-9 1H-Thieno[2,3-e]-1,4-diazepine-3-acetic acid, 5-(4-chlorophenyl)-2,3-dihydro-6,7-diMethyl-2-oxo-, 1,1-diMethylethyl ester, (3S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1268524-67-9.gif)
CAS RN: 1268524-67-9
1H-Thieno[2,3-e]-1,4-diazepine-3-acetic acid, 5-(4-chlorophenyl)-2,3-dihydro-6,7-diMethyl-2-oxo-, 1,1-diMethylethyl ester, (3S)-
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.20250228 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-034121
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: 0.25g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1268524-67-9 / tert-butyl 2-[(3S)-5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate
Basic Information
CAS
1268524-67-9
Multi CAS
No
Molecular Formula
C21H23ClN2O3S
Molecular Weight
418.900000
Exact Mass
418.111792
SMILES
CC1=C(SC2=C1C(=N[C@H](C(=O)N2)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C21H23ClN2O3S/c1-11-12(2)28-20-17(11)18(13-6-8-14(22)9-7-13)23-15(19(26)24-20)10-16(25)27-21(3,4)5/h6-9,15H,10H2,1-5H3,(H,24,26)/t15-/m0/s1
InChIKey
PKKLUYDBOVKXJD-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
113.76
TPSA
67.76
LogP / Solubility
WLOGP
4.91
MLOGP
4.35
XLogP3
4.7
Consensus LogP
4.65
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 1268524-70-4 (S)-tert-butyl 2-(4-(4-chlorophenyl)-2,3,9-triMethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1268524-70-4.gif)
![CAS 1268524-71-5 (R)-(-)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1268524-71-5.gif)
