[email protected]
CAS 1401211-92-4 4-(2-hexyldecyl)-4H-thieno[3,2-b]pyrrole-5,6-dione molecular structure lightbox
CAS RN: 1401211-92-4

4-(2-hexyldecyl)-4H-thieno[3,2-b]pyrrole-5,6-dione

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250820 1g Out of stock Inquiry
  • Product code: starshine_CAS1401211-92-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1401211-92-4 / 4-(2-hexyldecyl)thieno[3,2-b]pyrrole-5,6-dione

Standard CAS: 1401211-92-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1401211-92-4
Multi CAS
No
Molecular Formula
C22H35NO2S
Molecular Weight
377.600000
Exact Mass
377.238851
SMILES
CCCCCCCCC(CCCCCC)CN1C2=C(C(=O)C1=O)SC=C2
InChI
InChI=1S/C22H35NO2S/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)17-23-19-15-16-26-21(19)20(24)22(23)25/h15-16,18H,3-14,17H2,1-2H3
InChIKey
LOZFYIWLUVNMBO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
14
H-bond acceptors
3
Molar refractivity
111.24
TPSA
37.38

LogP / Solubility

WLOGP
6.61
MLOGP
5.84
XLogP3
8.4
Consensus LogP
6.95
Log S (ESOL)
-5.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us