![CAS 688347-51-5 4-[[2-[[(2-Cyanophenyl)methyl]thio]-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]methyl]benzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/688347-51-5.gif)
CAS RN: 688347-51-5
4-[[2-[[(2-Cyanophenyl)methyl]thio]-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]methyl]benzoic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250807 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS688347-51-5
- Purity/Analytical Methods: >99.0%
688347-51-5 / 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
Basic Information
CAS
688347-51-5
Multi CAS
No
Molecular Formula
C22H15N3O3S2
Molecular Weight
433.500000
Exact Mass
433.055484
InChI
InChI=1S/C22H15N3O3S2/c23-11-16-3-1-2-4-17(16)13-30-22-24-18-9-10-29-19(18)20(26)25(22)12-14-5-7-15(8-6-14)21(27)28/h1-10H,12-13H2,(H,27,28)
InChIKey
UWWSCLNCHCROLL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
21
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
117.1
TPSA
95.98
LogP / Solubility
WLOGP
4.37
MLOGP
3.87
XLogP3
4.1
Consensus LogP
4.11
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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