![CAS 733030-56-3 2-(1-CHLOROETHYL)-7-METHYL-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1762426.gif)
CAS RN: 733030-56-3
2-(1-CHLOROETHYL)-7-METHYL-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE
- Product code: SSC-182769
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 |
733030-56-3 / 2-(1-chloroethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Basic Information
CAS
733030-56-3
Multi CAS
No
Molecular Formula
C13H15CLN2OS
Molecular Weight
282.790000
Exact Mass
282.059362
InChI
InChI=1S/C13H15ClN2OS/c1-6-3-4-8-9(5-6)18-13-10(8)12(17)15-11(16-13)7(2)14/h6-7H,3-5H2,1-2H3,(H,15,16,17)
InChIKey
GUTITAIFXWJJGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.7
TPSA
45.75
LogP / Solubility
WLOGP
3.41
MLOGP
3.01
XLogP3
3.4
Consensus LogP
3.27
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly 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)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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![CAS 733030-57-4 2-(1-CHLOROETHYL)-5-PHENYLTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1425660.gif)
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