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CAS 133531-43-8 5-(Pyridin-3-yl)thiophene-2-carbaldehyde molecular structure lightbox
CAS RN: 133531-43-8

5-(Pyridin-3-yl)thiophene-2-carbaldehyde

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250601 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: LINP913699
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133531-43-8 / 5-pyridin-3-ylthiophene-2-carbaldehyde

Standard CAS: 133531-43-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133531-43-8
Multi CAS
No
Molecular Formula
C10H7NOS
Molecular Weight
189.240000
Exact Mass
189.024835
SMILES
C1=CC(=CN=C1)C2=CC=C(S2)C=O
InChI
InChI=1S/C10H7NOS/c12-7-9-3-4-10(13-9)8-2-1-5-11-6-8/h1-7H
InChIKey
DIQWXENHCURRML-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.94
TPSA
29.96

LogP / Solubility

WLOGP
2.62
MLOGP
2.31
XLogP3
2
Consensus LogP
2.31
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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