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CAS 157613-76-8 3-Methyl-2-thienylpyrrole molecular structure lightbox
CAS RN: 157613-76-8

3-Methyl-2-thienylpyrrole

  • Product code: SSC-066487
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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 157613-76-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

157613-76-8 / 4-methyl-2-thiophen-2-yl-1H-pyrrole

Standard CAS: 157613-76-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157613-76-8
Multi CAS
No
Molecular Formula
C9H9NS
Molecular Weight
163.240000
Exact Mass
163.045570
SMILES
CC1=CNC(=C1)C2=CC=CS2
InChI
InChI=1S/C9H9NS/c1-7-5-8(10-6-7)9-3-2-4-11-9/h2-6,10H,1H3
InChIKey
NHDKUVWMYSGYPR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
10
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.84
TPSA
15.79

LogP / Solubility

WLOGP
3.05
MLOGP
2.68
XLogP3
2.5
Consensus LogP
2.74
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly 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)
-1.55

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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