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CAS 31823-75-3 METHYL 3-[(PHENOXYCARBONYL)AMINO]THIOPHENE-2-CARBOXYLATE(WX191362) molecular structure lightbox
CAS RN: 31823-75-3

METHYL 3-[(PHENOXYCARBONYL)AMINO]THIOPHENE-2-CARBOXYLATE(WX191362)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250625 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS31823-75-3
  • Purity/Analytical Methods: >99.0%
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31823-75-3 / methyl 3-(phenoxycarbonylamino)thiophene-2-carboxylate

Standard CAS: 31823-75-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
31823-75-3
Multi CAS
No
Molecular Formula
C13H11NO4S
Molecular Weight
277.300000
Exact Mass
277.040879
InChI
InChI=1S/C13H11NO4S/c1-17-12(15)11-10(7-8-19-11)14-13(16)18-9-5-3-2-4-6-9/h2-8H,1H3,(H,14,16)
InChIKey
UKNFDMLITZSAIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
71.75
TPSA
64.63

LogP / Solubility

WLOGP
3.15
MLOGP
2.78
XLogP3
3.5
Consensus LogP
3.14
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

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

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