![CAS 487020-03-1 N-(12-Cyanindolizino[2,3-b]quinoxalin-2-yl)-2-thiophenecarboxaMide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/487020-03-1.gif)
CAS RN: 487020-03-1
N-(12-Cyanindolizino[2,3-b]quinoxalin-2-yl)-2-thiophenecarboxaMide
Product Availability
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11 package records9 with current stock4 grade groups
- Product code: starshine_CAS487020-03-1
- Purity/Analytical Methods: >99.0%
487020-03-1 / N-(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)thiophene-2-carboxamide
Basic Information
CAS
487020-03-1
Multi CAS
No
Molecular Formula
C20H11N5OS
Molecular Weight
369.400000
Exact Mass
369.068431
InChI
InChI=1S/C20H11N5OS/c21-11-13-16-10-12(22-20(26)17-6-3-9-27-17)7-8-25(16)19-18(13)23-14-4-1-2-5-15(14)24-19/h1-10H,(H,22,26)
InChIKey
BCSBXWKRZUPFHW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
22
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
104.99
TPSA
83.08
LogP / Solubility
WLOGP
4.22
MLOGP
3.73
XLogP3
4.1
Consensus LogP
4.02
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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