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CAS RN: 329082-05-5
2-AMINO-5-(2,4-DIMETHYL-PHENYLCARBAMOYL)-4-METHYL-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER
- Product code: SSC-138698
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 | Hong Kong | Inquiry |
329082-05-5 / ethyl 2-amino-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
Basic Information
CAS
329082-05-5
Multi CAS
No
Molecular Formula
C17H20N2O3S
Molecular Weight
332.400000
Exact Mass
332.119464
InChI
InChI=1S/C17H20N2O3S/c1-5-22-17(21)13-11(4)14(23-15(13)18)16(20)19-12-7-6-9(2)8-10(12)3/h6-8H,5,18H2,1-4H3,(H,19,20)
InChIKey
RGIGVZONEAHWJZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
93.29
TPSA
81.42
LogP / Solubility
WLOGP
3.68
MLOGP
3.26
XLogP3
4.3
Consensus LogP
3.75
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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