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CAS 65076-02-0 DIETHYL 2-[(3-THIENYLAMINO)METHYLIDENE!MALONATE, 97+% molecular structure lightbox
CAS RN: 65076-02-0

DIETHYL 2-[(3-THIENYLAMINO)METHYLIDENE!MALONATE, 97+%

  • Product code: SSC-174724
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 65076-02-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Beijing Inquiry
0.25g >95% 2 In Stock Hong Kong Inquiry
1g >95% 2 In Stock Beijing Inquiry
5g >95% 2 In Stock Hong Kong Inquiry
10g >95% 2 In Stock Beijing Inquiry
25g >95% 1 In Stock Shenzhen Inquiry

65076-02-0 / diethyl 2-[(thiophen-3-ylamino)methylidene]propanedioate

Standard CAS: 65076-02-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
65076-02-0
Multi CAS
Yes
Molecular Formula
C12H15NO4S
Molecular Weight
269.320000
Exact Mass
269.072179
InChI
InChI=1S/C12H15NO4S/c1-3-16-11(14)10(12(15)17-4-2)7-13-9-5-6-18-8-9/h5-8,13H,3-4H2,1-2H3
InChIKey
MVTXURCRYVWETP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
69.29
TPSA
64.63

LogP / Solubility

WLOGP
2.17
MLOGP
1.92
XLogP3
2.9
Consensus LogP
2.33
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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