![CAS 1527518-33-7 4-OXO-3,4-DIHYDROTHIENO[3,2-D]PYRIMIDINE-7-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1527518-33-7.gif)
CAS RN: 1527518-33-7
4-OXO-3,4-DIHYDROTHIENO[3,2-D]PYRIMIDINE-7-CARBOXYLIC ACID
- Product code: SSC-062465
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 |
1527518-33-7 / 4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxylic acid
Basic Information
CAS
1527518-33-7
Multi CAS
No
Molecular Formula
C7H4N2O3S
Molecular Weight
196.190000
Exact Mass
195.994263
SMILES
C1=C(C2=C(S1)C(=O)NC=N2)C(=O)O
InChI
InChI=1S/C7H4N2O3S/c10-6-5-4(8-2-9-6)3(1-13-5)7(11)12/h1-2H,(H,11,12)(H,8,9,10)
InChIKey
NEKNKGJIFDPCPB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
47.2
TPSA
83.05
LogP / Solubility
WLOGP
0.68
MLOGP
0.6
XLogP3
0.2
Consensus LogP
0.49
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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