![CAS 60442-41-3 ETHYL 2-[(2-CHLOROACETYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/60442-41-3.gif)
CAS RN: 60442-41-3
ETHYL 2-[(2-CHLOROACETYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260211 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS60442-41-3
- Purity/Analytical Methods: >99.0%
60442-41-3 / ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Basic Information
CAS
60442-41-3
Multi CAS
No
Molecular Formula
C13H16CLNO3S
Molecular Weight
301.790000
Exact Mass
301.053942
InChI
InChI=1S/C13H16ClNO3S/c1-2-18-13(17)11-8-5-3-4-6-9(8)19-12(11)15-10(16)7-14/h2-7H2,1H3,(H,15,16)
InChIKey
SYGWXPYGPAXVLL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.54
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
76.27
TPSA
55.4
LogP / Solubility
WLOGP
2.98
MLOGP
2.64
XLogP3
3.7
Consensus LogP
3.11
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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