![CAS 886047-13-8 3-AMINO-5-CHLORO-N-CYCLOPROPYL-6-METHOXY-4-METHYLTHIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/886047-13-8.gif)
CAS RN: 886047-13-8
3-AMINO-5-CHLORO-N-CYCLOPROPYL-6-METHOXY-4-METHYLTHIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE
Product Availability
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6 package records4 with current stock3 grade groups
- Product code: starshine_CAS886047-13-8
- Purity/Analytical Methods: >99.0%
886047-13-8 / 3-amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide
Basic Information
CAS
886047-13-8
Multi CAS
No
Molecular Formula
C13H14CLN3O2S
Molecular Weight
311.790000
Exact Mass
311.049526
InChI
InChI=1S/C13H14ClN3O2S/c1-5-7-9(15)10(11(18)16-6-3-4-6)20-13(7)17-12(19-2)8(5)14/h6H,3-4,15H2,1-2H3,(H,16,18)
InChIKey
CTEGQKDJTBWFHW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
80.82
TPSA
77.24
LogP / Solubility
WLOGP
2.74
MLOGP
2.43
XLogP3
3.5
Consensus LogP
2.89
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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