![CAS 565171-27-9 2-MERCAPTO-3-PENTYL-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1438174.gif)
CAS RN: 565171-27-9
2-MERCAPTO-3-PENTYL-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE
- Product code: SSC-164486
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 | Shenzhen | Inquiry |
565171-27-9 / 3-pentyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Basic Information
CAS
565171-27-9
Multi CAS
No
Molecular Formula
C15H20N2OS2
Molecular Weight
308.500000
Exact Mass
308.101706
InChI
InChI=1S/C15H20N2OS2/c1-2-3-6-9-17-14(18)12-10-7-4-5-8-11(10)20-13(12)16-15(17)19/h2-9H2,1H3,(H,16,19)
InChIKey
QXJPPQMSOQRUKO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
87.44
TPSA
37.79
LogP / Solubility
WLOGP
4.19
MLOGP
3.7
XLogP3
4.3
Consensus LogP
4.06
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.63
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
1.5
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