![CAS 314244-45-6 4H-CYCLOHEPTA[B]THIOPHENE-3-CARBOXYLIC ACID, 2-[(3-CHLORO-1-OXOPROPYL)AMINO]-5,6,7,8-TETRAHYDRO-, ETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/314244-45-6.gif)
CAS RN: 314244-45-6
4H-CYCLOHEPTA[B]THIOPHENE-3-CARBOXYLIC ACID, 2-[(3-CHLORO-1-OXOPROPYL)AMINO]-5,6,7,8-TETRAHYDRO-, ETHYL ESTER
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250802 | 250mg | Out of stock | Inquiry |
- Product code: starshine_CAS314244-45-6
- Purity/Analytical Methods: >99.0%
314244-45-6 / ethyl 2-(3-chloropropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Basic Information
CAS
314244-45-6
Multi CAS
No
Molecular Formula
C15H20CLNO3S
Molecular Weight
329.800000
Exact Mass
329.085242
InChI
InChI=1S/C15H20ClNO3S/c1-2-20-15(19)13-10-6-4-3-5-7-11(10)21-14(13)17-12(18)8-9-16/h2-9H2,1H3,(H,17,18)
InChIKey
UXEQPJJVOUZZJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.5
TPSA
55.4
LogP / Solubility
WLOGP
3.76
MLOGP
3.33
XLogP3
4.2
Consensus LogP
3.76
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06
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
2.5
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