![CAS 1147124-46-6 4-(2-ethylhexyl)-4H-thieno[3,2-b]pyrrole-5,6-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1147124-46-6.gif)
CAS RN: 1147124-46-6
4-(2-ethylhexyl)-4H-thieno[3,2-b]pyrrole-5,6-dione
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1147124-46-6
- Purity/Analytical Methods: >99.0%
1147124-46-6 / 4-(2-ethylhexyl)thieno[3,2-b]pyrrole-5,6-dione
4-(2-Ethylhexyl)-4H-thieno[3,2-b]pyrrole-5,6-dione | 4-(2-ethylhexyl)thieno[3,2-b]pyrrole-5,6-dione | SCHEMBL13058833
Basic Information
CAS
1147124-46-6
Multi CAS
No
Molecular Formula
C14H19NO2S
Molecular Weight
265.370000
Exact Mass
265.113650
SMILES
CCCCC(CC)CN1C2=C(C(=O)C1=O)SC=C2
InChI
InChI=1S/C14H19NO2S/c1-3-5-6-10(4-2)9-15-11-7-8-18-13(11)12(16)14(15)17/h7-8,10H,3-6,9H2,1-2H3
InChIKey
ONAYITQGRKTBKH-UHFFFAOYSA-N
Synonyms
4-(2-Ethylhexyl)-4H-thieno[3,2-b]pyrrole-5,6-dione
4-(2-ethylhexyl)thieno[3,2-b]pyrrole-5,6-dione
SCHEMBL13058833
MFCD31631765
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
74.31
TPSA
37.38
LogP / Solubility
WLOGP
3.49
MLOGP
3.08
XLogP3
4
Consensus LogP
3.52
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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![CAS 1147350-75-1 (2S)-Methyl 2-(2-chlorophenyl)-2-(2-oxo-7,7a-dihydrothieno[3,2-c]pyridin-5(2H,4H,6H)-yl)acetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1147350-75-1.gif)