![CAS 59898-59-8 2-MERCAPTO-3,5,6-TRIMETHYLTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/59898-59-8.gif)
CAS RN: 59898-59-8
2-MERCAPTO-3,5,6-TRIMETHYLTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE
- Product code: SSC-168466
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 | Beijing | Inquiry |
59898-59-8 / 3,5,6-trimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
Basic Information
CAS
59898-59-8
Multi CAS
No
Molecular Formula
C9H10N2OS2
Molecular Weight
226.300000
Exact Mass
226.023455
InChI
InChI=1S/C9H10N2OS2/c1-4-5(2)14-7-6(4)8(12)11(3)9(13)10-7/h1-3H3,(H,10,13)
InChIKey
GNCWNPBBEFFQFM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.33
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.72
TPSA
37.79
LogP / Solubility
WLOGP
2.27
MLOGP
2
XLogP3
2
Consensus LogP
2.09
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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