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CAS 1197992-32-7 5-(4-(bis(4-bromophenyl)amino)phenyl)thiophene-2-carbaldehyde molecular structure lightbox
CAS RN: 1197992-32-7

5-(4-(bis(4-bromophenyl)amino)phenyl)thiophene-2-carbaldehyde

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Batchno.20260220 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1197992-32-7
  • Purity/Analytical Methods: >99.0%
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1197992-32-7 / 5-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]thiophene-2-carbaldehyde

5-(4-(Bis(4-bromophenyl)amino)phenyl)thiophene-2-carbaldehyde | 5-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]thiophene-2-carbaldehyde | C23H15Br2NOS

Standard CAS: 1197992-32-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1197992-32-7
Multi CAS
No
Molecular Formula
C23H15Br2NOS
Molecular Weight
513.200000
Exact Mass
512.922060
SMILES
C1=CC(=CC=C1C2=CC=C(S2)C=O)N(C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br
InChI
InChI=1S/C23H15Br2NOS/c24-17-3-9-20(10-4-17)26(21-11-5-18(25)6-12-21)19-7-1-16(2-8-19)23-14-13-22(15-27)28-23/h1-15H
InChIKey
SENRSDDWEOGCLQ-UHFFFAOYSA-N
Synonyms
5-(4-(Bis(4-bromophenyl)amino)phenyl)thiophene-2-carbaldehyde 5-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]thiophene-2-carbaldehyde C23H15Br2NOS YSCK0094 MFCD32709750

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
23
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
125.23
TPSA
20.31

LogP / Solubility

WLOGP
8.22
MLOGP
7.27
XLogP3
7.7
Consensus LogP
7.73
Log S (ESOL)
-8.48
Class (ESOL)
Insoluble
Log S (Ali)
-9.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.01

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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