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CAS 620570-09-4 ethyl 4-(3-chloro-6-fluorobenzo[b]thiophene-2-carbonyl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 620570-09-4

ethyl 4-(3-chloro-6-fluorobenzo[b]thiophene-2-carbonyl)piperazine-1-carboxylate

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  • Product code: starshine_CAS620570-09-4
  • Purity/Analytical Methods: >99.0%
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620570-09-4 / ethyl 4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate

Standard CAS: 620570-09-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
620570-09-4
Multi CAS
No
Molecular Formula
C16H16CLFN2O3S
Molecular Weight
370.800000
Exact Mass
370.055419
InChI
InChI=1S/C16H16ClFN2O3S/c1-2-23-16(22)20-7-5-19(6-8-20)15(21)14-13(17)11-4-3-10(18)9-12(11)24-14/h3-4,9H,2,5-8H2,1H3
InChIKey
YAURUBLPBWWRPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
91.29
TPSA
49.85

LogP / Solubility

WLOGP
3.61
MLOGP
3.2
XLogP3
3.5
Consensus LogP
3.44
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.42

Drug-likeness / Medicinal Chemistry

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

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