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CAS 105191-14-8 ethyl 5-cyanobenzo[b]thiophene-2-carboxylate molecular structure lightbox
CAS RN: 105191-14-8

ethyl 5-cyanobenzo[b]thiophene-2-carboxylate

  • Product code: SSC-006910
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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 105191-14-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

105191-14-8 / ethyl 5-cyano-1-benzothiophene-2-carboxylate

Ethyl 5-cyano-1-benzothiophene-2-carboxylate | Ethyl 5-cyanobenzothiophene-2-carboxylate | Benzo[b]thiophene-2-carboxylic acid, 5-cyano-, ethyl ester

Standard CAS: 105191-14-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105191-14-8
Multi CAS
No
Molecular Formula
C12H9NO2S
Molecular Weight
231.270000
Exact Mass
231.035400
SMILES
CCOC(=O)C1=CC2=C(S1)C=CC(=C2)C#N
InChI
InChI=1S/C12H9NO2S/c1-2-15-12(14)11-6-9-5-8(7-13)3-4-10(9)16-11/h3-6H,2H2,1H3
InChIKey
KURMBVGYOCYEDO-UHFFFAOYSA-N
Synonyms
Ethyl 5-cyano-1-benzothiophene-2-carboxylate Ethyl 5-cyanobenzothiophene-2-carboxylate Benzo[b]thiophene-2-carboxylic acid, 5-cyano-, ethyl ester MFCD13180921 ethyl 5-cyanobenzo[b]thiophene-2-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
62.5
TPSA
50.09

LogP / Solubility

WLOGP
2.95
MLOGP
2.6
XLogP3
3.2
Consensus LogP
2.92
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly 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)
-2.04

Drug-likeness / Medicinal Chemistry

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

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