![CAS 20532-39-2 benzo[b]thiophene-5-carboxylic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/20532-39-2.gif)
CAS RN: 20532-39-2
benzo[b]thiophene-5-carboxylic acid methyl ester
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-096576
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
20532-39-2 / methyl 1-benzothiophene-5-carboxylate
Basic Information
CAS
20532-39-2
Multi CAS
No
Molecular Formula
C10H8O2S
Molecular Weight
192.240000
Exact Mass
192.024501
SMILES
COC(=O)C1=CC2=C(C=C1)SC=C2
InChI
InChI=1S/C10H8O2S/c1-12-10(11)8-2-3-9-7(6-8)4-5-13-9/h2-6H,1H3
InChIKey
XCDQIUIOQIOHFF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
53.16
TPSA
26.3
LogP / Solubility
WLOGP
2.69
MLOGP
2.36
XLogP3
2.9
Consensus LogP
2.65
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
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)
-1.98
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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