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CAS 18354-71-7 5,6-dihydro-5-tosyl-4H-thieno[3,4-c]pyrrole molecular structure lightbox
CAS RN: 18354-71-7

5,6-dihydro-5-tosyl-4H-thieno[3,4-c]pyrrole

  • Product code: SSC-084889
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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 18354-71-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

18354-71-7 / 5-(4-methylphenyl)sulfonyl-4,6-dihydrothieno[3,4-c]pyrrole

Standard CAS: 18354-71-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18354-71-7
Multi CAS
No
Molecular Formula
C13H13NO2S2
Molecular Weight
279.400000
Exact Mass
279.038771
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CSC=C3C2
InChI
InChI=1S/C13H13NO2S2/c1-10-2-4-13(5-3-10)18(15,16)14-6-11-8-17-9-12(11)7-14/h2-5,8-9H,6-7H2,1H3
InChIKey
PKMFAEROGWOLBE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
71.93
TPSA
37.38

LogP / Solubility

WLOGP
2.76
MLOGP
2.44
XLogP3
2.2
Consensus LogP
2.47
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46

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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