![CAS 565179-71-7 3-[2-(4-Fluoro-phenyl)-ethyl]-2-mercapto-7-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/565179-71-7.gif)
CAS RN: 565179-71-7
3-[2-(4-Fluoro-phenyl)-ethyl]-2-mercapto-7-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one
- Product code: SSC-164489
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 |
565179-71-7 / 3-[2-(4-fluorophenyl)ethyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Basic Information
CAS
565179-71-7
Multi CAS
No
Molecular Formula
C19FH19N2OS2
Molecular Weight
374.500000
Exact Mass
374.092284
InChI
InChI=1S/C19H19FN2OS2/c1-11-2-7-14-15(10-11)25-17-16(14)18(23)22(19(24)21-17)9-8-12-3-5-13(20)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,21,24)
InChIKey
SIVBMMMSNCBXFO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.37
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
102.56
TPSA
37.79
LogP / Solubility
WLOGP
4.63
MLOGP
4.09
XLogP3
5
Consensus LogP
4.57
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.29
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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