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CAS 439946-22-2 3-amino-2-benzoyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid molecular structure lightbox
CAS RN: 439946-22-2

3-amino-2-benzoyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260601 10mg / 50mg / 200mg Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS439946-22-2
  • Purity/Analytical Methods: >99.0%
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439946-22-2 / 3-amino-2-benzoyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid

Standard CAS: 439946-22-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
439946-22-2
Multi CAS
Yes
Molecular Formula
C15H10N2O4S
Molecular Weight
314.300000
Exact Mass
314.036128
InChI
InChI=1S/C15H10N2O4S/c16-10-8-6-9(15(20)21)13(19)17-14(8)22-12(10)11(18)7-4-2-1-3-5-7/h1-6H,16H2,(H,17,19)(H,20,21)
InChIKey
OJHMDRZMENMQFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
83.69
TPSA
113.25

LogP / Solubility

WLOGP
2.1
MLOGP
1.86
XLogP3
3.2
Consensus LogP
2.39
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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