![CAS 2648198-92-7 Benzo[b]thiophen-3-amine, N-[4-(1,1-dimethylethyl)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2648198-92-7.gif)
CAS RN: 2648198-92-7
Benzo[b]thiophen-3-amine, N-[4-(1,1-dimethylethyl)phenyl]-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2648198-92-7
- Purity/Analytical Methods: >99.0%
2648198-92-7 / N-(4-tert-butylphenyl)-1-benzothiophen-3-amine
Basic Information
CAS
2648198-92-7
Multi CAS
No
Molecular Formula
C18H19NS
Molecular Weight
281.400000
Exact Mass
281.123821
SMILES
CC(C)(C)C1=CC=C(C=C1)NC2=CSC3=CC=CC=C32
InChI
InChI=1S/C18H19NS/c1-18(2,3)13-8-10-14(11-9-13)19-16-12-20-17-7-5-4-6-15(16)17/h4-12,19H,1-3H3
InChIKey
SYXHSDIMPANNFX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
90.25
TPSA
12.03
LogP / Solubility
WLOGP
5.94
MLOGP
5.24
XLogP3
6.2
Consensus LogP
5.79
Log S (ESOL)
-5.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.66
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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