![CAS 1221186-54-4 ethyl 2-broMo-6-forMyl-4H-thieno[3,2-b]pyrrole-5-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1221186-54-4.gif)
CAS RN: 1221186-54-4
ethyl 2-broMo-6-forMyl-4H-thieno[3,2-b]pyrrole-5-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251202 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1221186-54-4
- Purity/Analytical Methods: >99.0%
1221186-54-4 / ethyl 2-bromo-6-formyl-4H-thieno[3,2-b]pyrrole-5-carboxylate
Basic Information
CAS
1221186-54-4
Multi CAS
No
Molecular Formula
C10H8BrNO3S
Molecular Weight
302.150000
Exact Mass
300.940830
SMILES
CCOC(=O)C1=C(C2=C(N1)C=C(S2)Br)C=O
InChI
InChI=1S/C10H8BrNO3S/c1-2-15-10(14)8-5(4-13)9-6(12-8)3-7(11)16-9/h3-4,12H,2H2,1H3
InChIKey
YIADINJUVDYYHW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
8
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.22
TPSA
59.16
LogP / Solubility
WLOGP
2.98
MLOGP
2.64
XLogP3
2.9
Consensus LogP
2.84
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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