![CAS 721892-21-3 2-(2-Chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid (4-chloro-phenyl)-amide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/721892-21-3.gif)
CAS RN: 721892-21-3
2-(2-Chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid (4-chloro-phenyl)-amide
- Product code: SSC-181734
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
721892-21-3 / 2-[(2-chloroacetyl)amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Basic Information
CAS
721892-21-3
Multi CAS
No
Molecular Formula
C17H16CL2N2O2S
Molecular Weight
383.300000
Exact Mass
382.030954
InChI
InChI=1S/C17H16Cl2N2O2S/c18-9-14(22)21-17-15(12-3-1-2-4-13(12)24-17)16(23)20-11-7-5-10(19)6-8-11/h5-8H,1-4,9H2,(H,20,23)(H,21,22)
InChIKey
FBYLJHWXOTWIHV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
99.72
TPSA
58.2
LogP / Solubility
WLOGP
4.71
MLOGP
4.17
XLogP3
5
Consensus LogP
4.63
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.54
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)
-1.71
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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