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: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 4
- 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.
216686-60-1 / ethyl 2-amino-5-benzylthiophene-3-carboxylate
Basic Information
CAS
216686-60-1
Multi CAS
No
Molecular Formula
C14H15NO2S
Molecular Weight
261.340000
Exact Mass
261.082350
SMILES
CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)N
InChI
InChI=1S/C14H15NO2S/c1-2-17-14(16)12-9-11(18-13(12)15)8-10-6-4-3-5-7-10/h3-7,9H,2,8,15H2,1H3
InChIKey
HKAKABKUKJASLW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.94
TPSA
52.32
LogP / Solubility
WLOGP
3.1
MLOGP
2.73
XLogP3
4
Consensus LogP
3.28
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.41
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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