![CAS 544450-68-2 3-Thiophenecarboxylic acid, 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methyl-, methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/544450-68-2.gif)
CAS RN: 544450-68-2
3-Thiophenecarboxylic acid, 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methyl-, methyl ester
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- Product code: starshine_CAS544450-68-2
- Purity/Analytical Methods: >99.0%
544450-68-2 / methyl 2-[(4-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
Basic Information
CAS
544450-68-2
Multi CAS
No
Molecular Formula
C16H16CLNO3S
Molecular Weight
337.800000
Exact Mass
337.053942
InChI
InChI=1S/C16H16ClNO3S/c1-4-12-9(2)22-15(13(12)16(20)21-3)18-14(19)10-5-7-11(17)8-6-10/h5-8H,4H2,1-3H3,(H,18,19)
InChIKey
AAFLALGGEYRGTR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
89.18
TPSA
55.4
LogP / Solubility
WLOGP
4.31
MLOGP
3.81
XLogP3
5
Consensus LogP
4.37
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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