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CAS 94226-16-1 ethyl thieno[3,2-c]pyridine-2-carboxylate molecular structure lightbox
CAS RN: 94226-16-1

ethyl thieno[3,2-c]pyridine-2-carboxylate

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Batchno.20250506 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS94226-16-1
  • Purity/Analytical Methods: >99.0%
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94226-16-1 / ethyl thieno[3,2-c]pyridine-2-carboxylate

Standard CAS: 94226-16-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
94226-16-1
Multi CAS
No
Molecular Formula
C10H9NO2S
Molecular Weight
207.250000
Exact Mass
207.035400
InChI
InChI=1S/C10H9NO2S/c1-2-13-10(12)9-5-7-6-11-4-3-8(7)14-9/h3-6H,2H2,1H3
InChIKey
NQPCMRGSASTLMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
55.58
TPSA
39.19

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.4
Consensus LogP
2.35
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
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)
-2.23

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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