![CAS 1434643-33-0 Thieno[2,3-d]pyrimidine-3(2H)-acetic acid, 6-bromo-1,4-dihydro-α,α,5-trimethyl-2,4-dioxo-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1434643-33-0.gif)
CAS RN: 1434643-33-0
Thieno[2,3-d]pyrimidine-3(2H)-acetic acid, 6-bromo-1,4-dihydro-α,α,5-trimethyl-2,4-dioxo-, 1,1-dimethylethyl ester
- Product code: SSC-054907
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 | Shanghai | Inquiry |
1434643-33-0 / tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate
Basic Information
CAS
1434643-33-0
Multi CAS
No
Molecular Formula
C15H19BrN2O4S
Molecular Weight
403.300000
Exact Mass
402.024890
SMILES
CC1=C(SC2=C1C(=O)N(C(=O)N2)C(C)(C)C(=O)OC(C)(C)C)Br
InChI
InChI=1S/C15H19BrN2O4S/c1-7-8-10(23-9(7)16)17-13(21)18(11(8)19)15(5,6)12(20)22-14(2,3)4/h1-6H3,(H,17,21)
InChIKey
APGNVOSIXZYEPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
94.31
TPSA
81.16
LogP / Solubility
WLOGP
2.9
MLOGP
2.58
XLogP3
3.5
Consensus LogP
2.99
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 1434747-57-5 1H-Pyrrolo[2,3-b]pyridine-5-carbonitrile, 1-[(4-methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1434747-57-5.gif)
