![CAS 1043797-53-0 Ethanone, 1-[6,7-dihydro-4-[(3-Methylphenoxy)Methyl]thieno[3,2-c]pyridin-5(4H)-yl]-2-[(2-Methylbutyl)aMino]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1043797-53-0.gif)
CAS RN: 1043797-53-0
Ethanone, 1-[6,7-dihydro-4-[(3-Methylphenoxy)Methyl]thieno[3,2-c]pyridin-5(4H)-yl]-2-[(2-Methylbutyl)aMino]-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260304 | 2mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1043797-53-0
- Purity/Analytical Methods: >99.0%
1043797-53-0 / 2-(2-methylbutylamino)-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
RU-SKI 43 | CHEMBL3133036 | 2-(2-methylbutylamino)-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
Basic Information
CAS
1043797-53-0
Multi CAS
Yes
Molecular Formula
C22H30N2O2S
Molecular Weight
386.600000
Exact Mass
386.202799
SMILES
CCC(C)CNCC(=O)N1CCC2=C(C1COC3=CC=CC(=C3)C)C=CS2
InChI
InChI=1S/C22H30N2O2S/c1-4-16(2)13-23-14-22(25)24-10-8-21-19(9-11-27-21)20(24)15-26-18-7-5-6-17(3)12-18/h5-7,9,11-12,16,20,23H,4,8,10,13-15H2,1-3H3
InChIKey
AEENEMOEBJOKGN-UHFFFAOYSA-N
Synonyms
RU-SKI 43
CHEMBL3133036
2-(2-methylbutylamino)-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
2-((2-Methylbutyl)amino)-1-(4-((m-tolyloxy)methyl)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanone
Ethanone, 1-[6,7-dihydro-4-[(3-methylphenoxy)methyl]thieno[3,2-c]pyridin-5(4H)-yl]-2-[(2-methylbutyl)amino]-
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
111.48
TPSA
41.57
LogP / Solubility
WLOGP
4.2
MLOGP
3.72
XLogP3
4.3
Consensus LogP
4.07
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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