CAS RN: 112440-47-8
2,3-Bis(2,4,5-trimethyl-3-thienyl)maleic Anhydride
- Product code: SSC-012875
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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
112440-47-8 / 3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione
2,3-Bis(2,4,5-trimethyl-3-thienyl)maleic Anhydride | DTXSID90464218 | RefChem:1059275
Basic Information
CAS
112440-47-8
Multi CAS
No
Molecular Formula
C18H18O3S2
Molecular Weight
346.500000
Exact Mass
346.069737
SMILES
CC1=C(SC(=C1C2=C(C(=O)OC2=O)C3=C(SC(=C3C)C)C)C)C
InChI
InChI=1S/C18H18O3S2/c1-7-9(3)22-11(5)13(7)15-16(18(20)21-17(15)19)14-8(2)10(4)23-12(14)6/h1-6H3
InChIKey
ANYDHJQJXVIYHM-UHFFFAOYSA-N
Synonyms
2,3-Bis(2,4,5-trimethyl-3-thienyl)maleic Anhydride
DTXSID90464218
RefChem:1059275
DTXCID80415037
3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
94.97
TPSA
43.37
LogP / Solubility
WLOGP
4.65
MLOGP
4.11
XLogP3
4.8
Consensus LogP
4.52
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.53
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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