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CAS 216985-67-0 [(3-CHLORO-BENZO[B]THIOPHENE-2-CARBONYL)-AMINO]-ACETIC ACID molecular structure lightbox
CAS RN: 216985-67-0

[(3-CHLORO-BENZO[B]THIOPHENE-2-CARBONYL)-AMINO]-ACETIC ACID

  • Product code: SSC-104418
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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: 0.1g
  • 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 216985-67-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

216985-67-0 / 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid

Standard CAS: 216985-67-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216985-67-0
Multi CAS
No
Molecular Formula
C11H8ClNO3S
Molecular Weight
269.700000
Exact Mass
268.991342
SMILES
C1=CC=C2C(=C1)C(=C(S2)C(=O)NCC(=O)O)Cl
InChI
InChI=1S/C11H8ClNO3S/c12-9-6-3-1-2-4-7(6)17-10(9)11(16)13-5-8(14)15/h1-4H,5H2,(H,13,16)(H,14,15)
InChIKey
LLLITEMJLQKDAX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
66.8
TPSA
66.4

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
2.8
Consensus LogP
2.42
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68

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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