![CAS 380902-66-9 7-TERT-BUTYL-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/CB0412508(1).gif)
CAS RN: 380902-66-9
7-TERT-BUTYL-5,6,7,8-TETRAHYDRO-3H-BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-4-ONE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250202 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS380902-66-9
- Purity/Analytical Methods: >99.0%
380902-66-9 / 7-tert-butyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Basic Information
CAS
380902-66-9
Multi CAS
Yes
Molecular Formula
C14H18N2OS
Molecular Weight
262.370000
Exact Mass
262.113984
InChI
InChI=1S/C14H18N2OS/c1-14(2,3)8-4-5-9-10(6-8)18-13-11(9)12(17)15-7-16-13/h7-8H,4-6H2,1-3H3,(H,15,16,17)
InChIKey
WLYBCFOZMCEZFA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.21
TPSA
45.75
LogP / Solubility
WLOGP
3.14
MLOGP
2.77
XLogP3
3.6
Consensus LogP
3.17
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly 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)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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