![CAS 793716-03-7 2-MERCAPTO-5-(4-METHYLPHENYL)-3-(TETRAHYDROFURAN-2-YLMETHYL)THIENO[2,3-D]PYRIMIDIN-4(3H)-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0470315.gif)
CAS RN: 793716-03-7
2-MERCAPTO-5-(4-METHYLPHENYL)-3-(TETRAHYDROFURAN-2-YLMETHYL)THIENO[2,3-D]PYRIMIDIN-4(3H)-ONE
- Product code: SSC-188559
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 |
793716-03-7 / 5-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
Basic Information
CAS
793716-03-7
Multi CAS
No
Molecular Formula
C18H18N2O2S2
Molecular Weight
358.500000
Exact Mass
358.080970
InChI
InChI=1S/C18H18N2O2S2/c1-11-4-6-12(7-5-11)14-10-24-16-15(14)17(21)20(18(23)19-16)9-13-3-2-8-22-13/h4-7,10,13H,2-3,8-9H2,1H3,(H,19,23)
InChIKey
OOORYHQKUKLTLM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
100.42
TPSA
47.02
LogP / Solubility
WLOGP
4.28
MLOGP
3.78
XLogP3
3.6
Consensus LogP
3.89
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.9
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
Yes
Log Kp (skin permeation)
-1.87
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
3.5
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5-(4-CHLOROPHENYL)-1-(2,3-DICHLOROPHENYL)-1H-IMIDAZOLE-2-THIOL
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(ALPHAR,ALPHAR)-1,1′-BIS[ALPHA-(DIMETHYLAMINO)BENZYL]-(S,S)-2,2′-BIS[DI(3,5-XYLYL)PHOSPHINO]FERROCENE
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- Product Code: starshine_CAS793718-16-8
- Purity/Analytical method: >99.0%
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![CAS 793718-16-8 (ALPHAR,ALPHAR)-1,1′-BIS[ALPHA-(DIMETHYLAMINO)BENZYL]-(S,S)-2,2′-BIS[DI(3,5-XYLYL)PHOSPHINO]FERROCENE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/793718-16-8.gif)
