![CAS 851116-05-7 2-(CHLOROMETHYL)-5-(5-METHYLTHIEN-2-YL)THIENO[2,3-D]PYRIMIDIN-4(3H)-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3138636.gif)
CAS RN: 851116-05-7
2-(CHLOROMETHYL)-5-(5-METHYLTHIEN-2-YL)THIENO[2,3-D]PYRIMIDIN-4(3H)-ONE
- Product code: SSC-193186
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 | Hong Kong | Inquiry |
851116-05-7 / 2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
Basic Information
CAS
851116-05-7
Multi CAS
Yes
Molecular Formula
C12H9CLN2OS2
Molecular Weight
296.800000
Exact Mass
295.984483
InChI
InChI=1S/C12H9ClN2OS2/c1-6-2-3-8(18-6)7-5-17-12-10(7)11(16)14-9(4-13)15-12/h2-3,5H,4H2,1H3,(H,14,15,16)
InChIKey
JTKPZOCKZCLZAU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
14
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
77.85
TPSA
45.75
LogP / Solubility
WLOGP
3.76
MLOGP
3.32
XLogP3
3.1
Consensus LogP
3.39
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
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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