![CAS 568543-67-9 (4-OXO-3,4,5,6,7,8-HEXAHYDRO-BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-2-YL)-ACETONITRILE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0349037.gif)
CAS RN: 568543-67-9
(4-OXO-3,4,5,6,7,8-HEXAHYDRO-BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-2-YL)-ACETONITRILE
- Product code: SSC-164871
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 |
568543-67-9 / 2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetonitrile
Basic Information
CAS
568543-67-9
Multi CAS
No
Molecular Formula
C12H11N3OS
Molecular Weight
245.300000
Exact Mass
245.062283
InChI
InChI=1S/C12H11N3OS/c13-6-5-9-14-11(16)10-7-3-1-2-4-8(7)17-12(10)15-9/h1-5H2,(H,14,15,16)
InChIKey
YPKBUEITHNRGGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.2
TPSA
69.54
LogP / Solubility
WLOGP
1.93
MLOGP
1.7
XLogP3
1.8
Consensus LogP
1.81
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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