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CAS 105995-16-2 2-Thienyl-carbamic Acid Ethyl Ester molecular structure lightbox
CAS RN: 105995-16-2

2-Thienyl-carbamic Acid Ethyl Ester

  • Product code: SSC-007628
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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, 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 105995-16-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

105995-16-2 / ethyl N-thiophen-2-ylcarbamate

2-Thienylcarbamic acid ethyl ester | 2-THIENYL-CARBAMIC ACID ETHYL ESTER | ethyl thiophen-2-ylcarbamate

Standard CAS: 105995-16-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105995-16-2
Multi CAS
Yes
Molecular Formula
C7H9NO2S
Molecular Weight
171.220000
Exact Mass
171.035400
SMILES
CCOC(=O)NC1=CC=CS1
InChI
InChI=1S/C7H9NO2S/c1-2-10-7(9)8-6-4-3-5-11-6/h3-5H,2H2,1H3,(H,8,9)
InChIKey
RRMXNBZSHDZAJJ-UHFFFAOYSA-N
Synonyms
2-Thienylcarbamic acid ethyl ester 2-THIENYL-CARBAMIC ACID ETHYL ESTER ethyl thiophen-2-ylcarbamate ethyl N-thiophen-2-ylcarbamate MFCD10568164

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.96
TPSA
38.33

LogP / Solubility

WLOGP
2.32
MLOGP
2.04
XLogP3
1.9
Consensus LogP
2.09
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.12

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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