![CAS 255378-83-7 2-CHLOROMETHYL-5-THIOPHEN-2-YL-3H-THIENO[2,3-D]PYRIMIDIN-4-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0301842.gif)
CAS RN: 255378-83-7
2-CHLOROMETHYL-5-THIOPHEN-2-YL-3H-THIENO[2,3-D]PYRIMIDIN-4-ONE
- Product code: SSC-121595
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
255378-83-7 / 2-(chloromethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
Basic Information
CAS
255378-83-7
Multi CAS
No
Molecular Formula
C11H7ClN2OS2
Molecular Weight
282.800000
Exact Mass
281.968833
SMILES
C1=CSC(=C1)C2=CSC3=C2C(=O)NC(=N3)CCl
InChI
InChI=1S/C11H7ClN2OS2/c12-4-8-13-10(15)9-6(5-17-11(9)14-8)7-2-1-3-16-7/h1-3,5H,4H2,(H,13,14,15)
InChIKey
VYNYUUUFRXWFFD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
14
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.11
TPSA
45.75
LogP / Solubility
WLOGP
3.45
MLOGP
3.05
XLogP3
2.7
Consensus LogP
3.07
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
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)
-1.99
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
1.5
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