Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
189330-07-2 / 3-ethylthiophene-2-carboxamide
Basic Information
CAS
189330-07-2
Multi CAS
No
Molecular Formula
C7H9NOS
Molecular Weight
155.220000
Exact Mass
155.040485
SMILES
CCC1=C(SC=C1)C(=O)N
InChI
InChI=1S/C7H9NOS/c1-2-5-3-4-10-6(5)7(8)9/h3-4H,2H2,1H3,(H2,8,9)
InChIKey
SKNSXXSGTWIJSL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.21
TPSA
43.09
LogP / Solubility
WLOGP
1.41
MLOGP
1.23
XLogP3
1.6
Consensus LogP
1.41
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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