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CAS 1442458-61-8 5H–Benzo-a-1-benzothieno-3-2–c-carbazole molecular structure lightbox
CAS RN: 1442458-61-8

5H–Benzo-a-1-benzothieno-3-2–c-carbazole

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250129 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1442458-61-8
  • Purity/Analytical Methods: >99.0%
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1442458-61-8 / 24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

Standard CAS: 1442458-61-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1442458-61-8
Multi CAS
No
Molecular Formula
C22H13NS
Molecular Weight
323.400000
Exact Mass
323.076871
SMILES
C1=CC=C2C(=C1)C3=C(C4=C2NC5=CC=CC=C54)SC6=CC=CC=C63
InChI
InChI=1S/C22H13NS/c1-2-8-14-13(7-1)19-16-10-4-6-12-18(16)24-22(19)20-15-9-3-5-11-17(15)23-21(14)20/h1-12,23H
InChIKey
ZQFMPAUMWZANKZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
24
H-bond acceptors
1
H-bond donors
1
Molar refractivity
106.2
TPSA
15.79

LogP / Solubility

WLOGP
6.84
MLOGP
6.04
XLogP3
6.1
Consensus LogP
6.33
Log S (ESOL)
-6.9
Class (ESOL)
Insoluble
Log S (Ali)
-7.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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