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CAS 238749-50-3 ethyl 2-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate molecular structure lightbox
CAS RN: 238749-50-3

ethyl 2-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate

  • Product code: SSC-116620
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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: 5g
  • 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 238749-50-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

238749-50-3 / ethyl 2-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate

Standard CAS: 238749-50-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
238749-50-3
Multi CAS
No
Molecular Formula
C9H8BrNO2S
Molecular Weight
274.140000
Exact Mass
272.945910
SMILES
CCOC(=O)C1=CC2=C(N1)C=C(S2)Br
InChI
InChI=1S/C9H8BrNO2S/c1-2-13-9(12)6-3-7-5(11-6)4-8(10)14-7/h3-4,11H,2H2,1H3
InChIKey
KXGSKTSSCQBDOA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
8
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.83
TPSA
42.09

LogP / Solubility

WLOGP
3.17
MLOGP
2.8
XLogP3
3.4
Consensus LogP
3.12
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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