CAS RN: 864941-31-1
ethyl (2-(5-nitrothiophene-2-carboxamido)thiophene-3-carbonyl)carbamate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251120 | 5mg / 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS864941-31-1
- Purity/Analytical Methods: >99.0%
864941-31-1 / ethyl N-[2-[(5-nitrothiophene-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
Basic Information
CAS
864941-31-1
Multi CAS
No
Molecular Formula
C13H11N3O6S2
Molecular Weight
369.400000
Exact Mass
369.008927
InChI
InChI=1S/C13H11N3O6S2/c1-2-22-13(19)15-10(17)7-5-6-23-12(7)14-11(18)8-3-4-9(24-8)16(20)21/h3-6H,2H2,1H3,(H,14,18)(H,15,17,19)
InChIKey
ISLJZDYAPAUORR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.15
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
2
Molar refractivity
87.73
TPSA
127.64
LogP / Solubility
WLOGP
2.86
MLOGP
2.53
XLogP3
3.3
Consensus LogP
2.9
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
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
Yes
Log Kp (skin permeation)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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