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CAS 331987-72-5 N,N’-(1,3-Phenylenebis(methylene))bis(thiophene-2-carboxamide) molecular structure lightbox
CAS RN: 331987-72-5

N,N’-(1,3-Phenylenebis(methylene))bis(thiophene-2-carboxamide)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260412 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS331987-72-5
  • Purity/Analytical Methods: >99.0%
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331987-72-5 / N-[[3-[(thiophene-2-carbonylamino)methyl]phenyl]methyl]thiophene-2-carboxamide

Standard CAS: 331987-72-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
331987-72-5
Multi CAS
No
Molecular Formula
C18H16N2O2S2
Molecular Weight
356.500000
Exact Mass
356.065320
InChI
InChI=1S/C18H16N2O2S2/c21-17(15-6-2-8-23-15)19-11-13-4-1-5-14(10-13)12-20-18(22)16-7-3-9-24-16/h1-10H,11-12H2,(H,19,21)(H,20,22)
InChIKey
YMAREVCXPBGMTM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.11
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
97.42
TPSA
58.2

LogP / Solubility

WLOGP
3.67
MLOGP
3.25
XLogP3
3.5
Consensus LogP
3.47
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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