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CAS 62159-47-1 Benzothiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(2,5-dioxo-3-pyrrolin-1 molecular structure lightbox
CAS RN: 62159-47-1

Benzothiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(2,5-dioxo-3-pyrrolin-1

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250727 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS62159-47-1
  • Purity/Analytical Methods: >99.0%
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62159-47-1 / ethyl 2-(2,5-dioxopyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Standard CAS: 62159-47-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
62159-47-1
Multi CAS
No
Molecular Formula
C15H15NO4S
Molecular Weight
305.400000
Exact Mass
305.072179
InChI
InChI=1S/C15H15NO4S/c1-2-20-15(19)13-9-5-3-4-6-10(9)21-14(13)16-11(17)7-8-12(16)18/h7-8H,2-6H2,1H3
InChIKey
KMZFIVKQSIVDCT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
78.55
TPSA
63.68

LogP / Solubility

WLOGP
2.23
MLOGP
1.98
XLogP3
2.5
Consensus LogP
2.24
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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