![CAS 1422007-52-0 Methyl 3-fluoro-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1422007-52-0.png)
CAS RN: 1422007-52-0
Methyl 3-fluoro-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate
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.20251030 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINM905444
1422007-52-0 / methyl 3-fluoro-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate
Basic Information
CAS
1422007-52-0
Multi CAS
No
Molecular Formula
C8H7FO2S2
Molecular Weight
218.300000
Exact Mass
217.987150
SMILES
COC(=O)C1=C(C2=C(S1)CSC2)F
InChI
InChI=1S/C8H7FO2S2/c1-11-8(10)7-6(9)4-2-12-3-5(4)13-7/h2-3H2,1H3
InChIKey
AXNDIFNUJBHZCZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
50.62
TPSA
26.3
LogP / Solubility
WLOGP
2.42
MLOGP
2.13
XLogP3
1.9
Consensus LogP
2.15
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33
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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