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CAS 1211596-20-1 thieno[3,2-d]pyriMidine-7-carboxylic acid molecular structure lightbox
CAS RN: 1211596-20-1

thieno[3,2-d]pyriMidine-7-carboxylic acid

  • Product code: SSC-022918
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1211596-20-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1211596-20-1 / thieno[3,2-d]pyrimidine-7-carboxylic acid

THIENO[3,2-D]PYRIMIDINE-7-CARBOXYLIC ACID | MFCD11520372 | SCHEMBL359686

Standard CAS: 1211596-20-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211596-20-1
Multi CAS
No
Molecular Formula
C7H4N2O2S
Molecular Weight
180.190000
Exact Mass
179.999349
SMILES
C1=C2C(=NC=N1)C(=CS2)C(=O)O
InChI
InChI=1S/C7H4N2O2S/c10-7(11)4-2-12-5-1-8-3-9-6(4)5/h1-3H,(H,10,11)
InChIKey
PUWCNAHJTYTHKV-UHFFFAOYSA-N
Synonyms
THIENO[3,2-D]PYRIMIDINE-7-CARBOXYLIC ACID MFCD11520372 SCHEMBL359686 SCHEMBL30808248 DTXSID90717251

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
44.37
TPSA
63.08

LogP / Solubility

WLOGP
1.39
MLOGP
1.22
XLogP3
0.8
Consensus LogP
1.14
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83

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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