![CAS 407587-33-1 6-tert-butyl-2-(furan-2-carboxaMido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/407587-33-1.gif)
CAS RN: 407587-33-1
6-tert-butyl-2-(furan-2-carboxaMido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260203 | 1mg / 5mg / 25mg | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS407587-33-1
- Purity/Analytical Methods: >99.0%
407587-33-1 / (6R)-6-tert-butyl-2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Basic Information
CAS
407587-33-1
Multi CAS
Yes
Molecular Formula
C18H21NO4S
Molecular Weight
347.400000
Exact Mass
347.119129
InChI
InChI=1S/C18H21NO4S/c1-18(2,3)10-6-7-11-13(9-10)24-16(14(11)17(21)22)19-15(20)12-5-4-8-23-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)(H,21,22)
InChIKey
ACLUEOBQFRYTQS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
92.91
TPSA
79.54
LogP / Solubility
WLOGP
4.44
MLOGP
3.93
XLogP3
5.1
Consensus LogP
4.49
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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