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CAS 176530-46-4 2-(Methylsulfanyl)thieno[3,2-d]pyrimidin-4(1H)one molecular structure lightbox
CAS RN: 176530-46-4

2-(Methylsulfanyl)thieno[3,2-d]pyrimidin-4(1H)one

  • Product code: SSC-077307
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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 176530-46-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

176530-46-4 / 2-methylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one

Standard CAS: 176530-46-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176530-46-4
Multi CAS
No
Molecular Formula
C7H6N2OS2
Molecular Weight
198.300000
Exact Mass
197.992155
SMILES
CSC1=NC2=C(C(=O)N1)SC=C2
InChI
InChI=1S/C7H6N2OS2/c1-11-7-8-4-2-3-12-5(4)6(10)9-7/h2-3H,1H3,(H,8,9,10)
InChIKey
OSEVYTJMMHAQGG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.02
TPSA
45.75

LogP / Solubility

WLOGP
1.71
MLOGP
1.5
XLogP3
1.7
Consensus LogP
1.64
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

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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