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CAS 730951-35-6 5-(2-CHLORO-ACETYLAMINO)-3-METHYL-THIOPHENE-2,4-DICARBOXYLIC ACID 2-ALLYL ESTER 4-ETHYL ESTER molecular structure lightbox
CAS RN: 730951-35-6

5-(2-CHLORO-ACETYLAMINO)-3-METHYL-THIOPHENE-2,4-DICARBOXYLIC ACID 2-ALLYL ESTER 4-ETHYL ESTER

  • Product code: SSC-182534
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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 730951-35-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

730951-35-6 / 4-O-ethyl 2-O-prop-2-enyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2,4-dicarboxylate

Standard CAS: 730951-35-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
730951-35-6
Multi CAS
No
Molecular Formula
C14H16CLNO5S
Molecular Weight
345.800000
Exact Mass
345.043772
InChI
InChI=1S/C14H16ClNO5S/c1-4-6-21-14(19)11-8(3)10(13(18)20-5-2)12(22-11)16-9(17)7-15/h4H,1,5-7H2,2-3H3,(H,16,17)
InChIKey
YOFMEQOUFWTHOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
84.84
TPSA
81.7

LogP / Solubility

WLOGP
2.75
MLOGP
2.44
XLogP3
3.7
Consensus LogP
2.96
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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