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CAS 156910-49-5 2,5-THIOPHENEDICARBOXYLIC ACID MONOETHYL ESTER molecular structure lightbox
CAS RN: 156910-49-5

2,5-THIOPHENEDICARBOXYLIC ACID MONOETHYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251029 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS156910-49-5
  • Purity/Analytical Methods: >99.0%
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156910-49-5 / 5-ethoxycarbonylthiophene-2-carboxylic acid

Standard CAS: 156910-49-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156910-49-5
Multi CAS
No
Molecular Formula
C8H8O4S
Molecular Weight
200.210000
Exact Mass
200.014330
SMILES
CCOC(=O)C1=CC=C(S1)C(=O)O
InChI
InChI=1S/C8H8O4S/c1-2-12-8(11)6-4-3-5(13-6)7(9)10/h3-4H,2H2,1H3,(H,9,10)
InChIKey
ZHVNYGKUJXZNOA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
47.23
TPSA
63.6

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
2
Consensus LogP
1.68
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

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

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