![CAS 712305-93-6 Benzoic acid,4-[(2-thienylcarbonyl)amino]-,2-(diethylamino)ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/712305-93-6.gif)
CAS RN: 712305-93-6
Benzoic acid,4-[(2-thienylcarbonyl)amino]-,2-(diethylamino)ethyl ester
- Product code: SSC-180878
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 0.1g
- Available purity: >97%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
712305-93-6 / 2-(diethylamino)ethyl 4-(thiophene-2-carbonylamino)benzoate
Basic Information
CAS
712305-93-6
Multi CAS
Yes
Molecular Formula
C18H22N2O3S
Molecular Weight
346.400000
Exact Mass
346.135114
InChI
InChI=1S/C18H22N2O3S/c1-3-20(4-2)11-12-23-18(22)14-7-9-15(10-8-14)19-17(21)16-6-5-13-24-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,19,21)
InChIKey
OXCGXXXRSQRTRD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
96.78
TPSA
58.64
LogP / Solubility
WLOGP
3.5
MLOGP
3.1
XLogP3
3.4
Consensus LogP
3.33
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35
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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![CAS 712319-09-0 7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/712319-09-0.gif)
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