![CAS 21211-09-6 3-CHLOROBENZO[B]THIOPHENE-2-CARBOXAMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/21211-09-6.gif)
CAS RN: 21211-09-6
3-CHLOROBENZO[B]THIOPHENE-2-CARBOXAMIDE
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.20250701 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS21211-09-6
- Purity/Analytical Methods: >99.0%
21211-09-6 / 3-chloro-1-benzothiophene-2-carboxamide
Basic Information
CAS
21211-09-6
Multi CAS
No
Molecular Formula
C9H6ClNOS
Molecular Weight
211.670000
Exact Mass
210.985863
SMILES
C1=CC=C2C(=C1)C(=C(S2)C(=O)N)Cl
InChI
InChI=1S/C9H6ClNOS/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H2,11,12)
InChIKey
XAELQWGFCUUJNM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.35
TPSA
43.09
LogP / Solubility
WLOGP
2.65
MLOGP
2.34
XLogP3
2.8
Consensus LogP
2.6
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
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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