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CAS 4004-20-0 3,4-DIAMINO-THIENO[2,3-B]THIOPHENE-2,5-DICARBOXYLIC ACID DIETHYL ESTER molecular structure lightbox
CAS RN: 4004-20-0

3,4-DIAMINO-THIENO[2,3-B]THIOPHENE-2,5-DICARBOXYLIC ACID DIETHYL ESTER

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260317 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS4004-20-0
  • Purity/Analytical Methods: >99.0%
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4004-20-0 / diethyl 3,4-diaminothieno[2,3-b]thiophene-2,5-dicarboxylate

Standard CAS: 4004-20-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4004-20-0
Multi CAS
No
Molecular Formula
C12H14N2O4S2
Molecular Weight
314.400000
Exact Mass
314.039499
InChI
InChI=1S/C12H14N2O4S2/c1-3-17-10(15)8-6(13)5-7(14)9(11(16)18-4-2)20-12(5)19-8/h3-4,13-14H2,1-2H3
InChIKey
FTGFURZVTLYXEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
8
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
80.44
TPSA
104.64

LogP / Solubility

WLOGP
2.48
MLOGP
2.2
XLogP3
3.8
Consensus LogP
2.83
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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