![CAS 1782573-67-4 2-(2-methylbutylamino)-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone:hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1782573-67-4.gif)
CAS RN: 1782573-67-4
2-(2-methylbutylamino)-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone:hydrochloride
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.20251031 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1782573-67-4
- Purity/Analytical Methods: >99.0%
1782573-67-4 / 2-(2-methylbutylamino)-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone;hydrochloride
Basic Information
CAS
1782573-67-4
Multi CAS
No
Molecular Formula
C22H31ClN2O2S
Molecular Weight
423.000000
Exact Mass
422.179477
SMILES
CCC(C)CNCC(=O)N1CCC2=C(C1COC3=CC=CC(=C3)C)C=CS2.Cl
InChI
InChI=1S/C22H30N2O2S.ClH/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;1H
InChIKey
JBBKLHJLHRGJSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
118.72
TPSA
41.57
LogP / Solubility
WLOGP
4.62
MLOGP
4.09
XLogP3
4.62
Consensus LogP
4.44
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
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)
-2.02
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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