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CAS 136340-88-0 N-(4-ethylphenyl)-2-thiophenecarboxamide molecular structure lightbox
CAS RN: 136340-88-0

N-(4-ethylphenyl)-2-thiophenecarboxamide

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  • Product code: starshine_CAS136340-88-0
  • Purity/Analytical Methods: >99.0%
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136340-88-0 / N-(4-ethylphenyl)thiophene-2-carboxamide

Standard CAS: 136340-88-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136340-88-0
Multi CAS
No
Molecular Formula
C13H13NOS
Molecular Weight
231.320000
Exact Mass
231.071785
SMILES
CCC1=CC=C(C=C1)NC(=O)C2=CC=CS2
InChI
InChI=1S/C13H13NOS/c1-2-10-5-7-11(8-6-10)14-13(15)12-4-3-9-16-12/h3-9H,2H2,1H3,(H,14,15)
InChIKey
VGVHJESBFMWXJF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.09
TPSA
29.1

LogP / Solubility

WLOGP
3.56
MLOGP
3.14
XLogP3
3.6
Consensus LogP
3.43
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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