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CAS 117377-79-4 N-(3-Cyano-4,5-dimethyl-2-thienyl)acetamide molecular structure lightbox
CAS RN: 117377-79-4

N-(3-Cyano-4,5-dimethyl-2-thienyl)acetamide

  • Product code: SSC-017213
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 117377-79-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 3 In Stock Shenzhen Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

117377-79-4 / N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

N-(3-Cyano-4,5-dimethyl-2-thienyl)acetamide | N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide | MFCD00714937

Standard CAS: 117377-79-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117377-79-4
Multi CAS
No
Molecular Formula
C9H10N2OS
Molecular Weight
194.260000
Exact Mass
194.051384
SMILES
CC1=C(SC(=C1C#N)NC(=O)C)C
InChI
InChI=1S/C9H10N2OS/c1-5-6(2)13-9(8(5)4-10)11-7(3)12/h1-3H3,(H,11,12)
InChIKey
KQGQIJBFNSFSGQ-UHFFFAOYSA-N
Synonyms
N-(3-Cyano-4,5-dimethyl-2-thienyl)acetamide N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide MFCD00714937 Acetamide, N-(3-cyano-4,5-dimethyl-2-thienyl)- Cambridge id 5306046

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.81
TPSA
52.89

LogP / Solubility

WLOGP
2.2
MLOGP
1.93
XLogP3
2.1
Consensus LogP
2.08
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-2.35

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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