CAS RN: 169759-79-9
METHYL 3-AMINO-5-(THIEN-2-YL)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.20260623 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS169759-79-9
- Purity/Analytical Methods: >99.0%
169759-79-9 / methyl 3-amino-5-thiophen-2-ylthiophene-2-carboxylate
Basic Information
CAS
169759-79-9
Multi CAS
No
Molecular Formula
C10H9NO2S2
Molecular Weight
239.300000
Exact Mass
239.007471
SMILES
COC(=O)C1=C(C=C(S1)C2=CC=CS2)N
InChI
InChI=1S/C10H9NO2S2/c1-13-10(12)9-6(11)5-8(15-9)7-3-2-4-14-7/h2-5H,11H2,1H3
InChIKey
CFHYAXQWEYGRTM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
63.38
TPSA
52.32
LogP / Solubility
WLOGP
2.85
MLOGP
2.51
XLogP3
3
Consensus LogP
2.79
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
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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