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CAS 23906-20-9 DIETHYL 2-ACETAMIDO-2-(BENZO(B)THIOPHENE-3-YLMETHYL)MALONATE molecular structure lightbox
CAS RN: 23906-20-9

DIETHYL 2-ACETAMIDO-2-(BENZO(B)THIOPHENE-3-YLMETHYL)MALONATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251228 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS23906-20-9
  • Purity/Analytical Methods: >99.0%
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23906-20-9 / diethyl 2-acetamido-2-(1-benzothiophen-3-ylmethyl)propanedioate

Standard CAS: 23906-20-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23906-20-9
Multi CAS
No
Molecular Formula
C18H21NO5S
Molecular Weight
363.400000
Exact Mass
363.114044
SMILES
CCOC(=O)C(CC1=CSC2=CC=CC=C21)(C(=O)OCC)NC(=O)C
InChI
InChI=1S/C18H21NO5S/c1-4-23-16(21)18(19-12(3)20,17(22)24-5-2)10-13-11-25-15-9-7-6-8-14(13)15/h6-9,11H,4-5,10H2,1-3H3,(H,19,20)
InChIKey
ANXCOAFDJGTKTG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.39
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
95.34
TPSA
81.7

LogP / Solubility

WLOGP
2.44
MLOGP
2.17
XLogP3
3.1
Consensus LogP
2.57
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
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
No
Log Kp (skin permeation)
-3.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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