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CAS 302582-89-4 5-CHLORO-2-(2-CHLORO-ACETYLAMINO)-4-PHENYL-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 302582-89-4

5-CHLORO-2-(2-CHLORO-ACETYLAMINO)-4-PHENYL-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-134089
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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: 0.25g
  • 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 302582-89-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

302582-89-4 / ethyl 5-chloro-2-[(2-chloroacetyl)amino]-4-phenylthiophene-3-carboxylate

Standard CAS: 302582-89-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
302582-89-4
Multi CAS
No
Molecular Formula
C15H13CL2NO3S
Molecular Weight
358.200000
Exact Mass
356.999320
InChI
InChI=1S/C15H13Cl2NO3S/c1-2-21-15(20)12-11(9-6-4-3-5-7-9)13(17)22-14(12)18-10(19)8-16/h3-7H,2,8H2,1H3,(H,18,19)
InChIKey
XOELXTJWPZHFLJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.07
TPSA
55.4

LogP / Solubility

WLOGP
4.42
MLOGP
3.91
XLogP3
5.1
Consensus LogP
4.48
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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