![CAS 1378942-33-6 4-Chlorobenzo[b]thiophene-2-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1378942-33-6.gif)
CAS RN: 1378942-33-6
4-Chlorobenzo[b]thiophene-2-carbonitrile
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1378942-33-6
- Purity/Analytical Methods: >99.0%
1378942-33-6 / 4-chloro-1-benzothiophene-2-carbonitrile
Basic Information
CAS
1378942-33-6
Multi CAS
No
Molecular Formula
C9H4ClNS
Molecular Weight
193.650000
Exact Mass
192.975298
SMILES
C1=CC2=C(C=C(S2)C#N)C(=C1)Cl
InChI
InChI=1S/C9H4ClNS/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-4H
InChIKey
HDHZTFLXYWKZAU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
2
Molar refractivity
51.55
TPSA
23.79
LogP / Solubility
WLOGP
3.43
MLOGP
3.01
XLogP3
3.6
Consensus LogP
3.35
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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