![CAS 474843-59-9 ETHYL 2-AMINO-4,7-DIHYDRO-5H-THIENO[2,3-C]THIOPYRAN-3-CARBOXYLATE 6,6-DIOXIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1402557.gif)
CAS RN: 474843-59-9
ETHYL 2-AMINO-4,7-DIHYDRO-5H-THIENO[2,3-C]THIOPYRAN-3-CARBOXYLATE 6,6-DIOXIDE
- Product code: SSC-154438
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
474843-59-9 / ethyl 2-amino-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
Basic Information
CAS
474843-59-9
Multi CAS
No
Molecular Formula
C10H13NO4S2
Molecular Weight
275.300000
Exact Mass
275.028600
InChI
InChI=1S/C10H13NO4S2/c1-2-15-10(12)8-6-3-4-17(13,14)5-7(6)16-9(8)11/h2-5,11H2,1H3
InChIKey
QXEOGEHYHZTZCA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
65.88
TPSA
86.46
LogP / Solubility
WLOGP
0.98
MLOGP
0.87
XLogP3
1.3
Consensus LogP
1.05
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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