CAS RN: 61627-58-5
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanaMide
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.20251226 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS61627-58-5
- Purity/Analytical Methods: >99.0%
61627-58-5 / N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
Basic Information
CAS
61627-58-5
Multi CAS
No
Molecular Formula
C12H14N2OS
Molecular Weight
234.320000
Exact Mass
234.082684
InChI
InChI=1S/C12H14N2OS/c1-2-11(15)14-12-9(7-13)8-5-3-4-6-10(8)16-12/h2-6H2,1H3,(H,14,15)
InChIKey
CIQULTXYCPXNMG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.6
TPSA
52.89
LogP / Solubility
WLOGP
2.85
MLOGP
2.51
XLogP3
3.1
Consensus LogP
2.82
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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