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CAS 251994-14-6 Thieno[2,3-c]pyridine-2-carboxamide, 4-(4-bromophenoxy)-N-methyl- molecular structure lightbox
CAS RN: 251994-14-6

Thieno[2,3-c]pyridine-2-carboxamide, 4-(4-bromophenoxy)-N-methyl-

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Batchno.20260427 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS251994-14-6
  • Purity/Analytical Methods: >99.0%
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251994-14-6 / 4-(4-bromophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide

Standard CAS: 251994-14-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
251994-14-6
Multi CAS
No
Molecular Formula
C15H11BrN2O2S
Molecular Weight
363.200000
Exact Mass
361.972460
SMILES
CNC(=O)C1=CC2=C(S1)C=NC=C2OC3=CC=C(C=C3)Br
InChI
InChI=1S/C15H11BrN2O2S/c1-17-15(19)13-6-11-12(7-18-8-14(11)21-13)20-10-4-2-9(16)3-5-10/h2-8H,1H3,(H,17,19)
InChIKey
OFXAEWYLVPBGGU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
87.23
TPSA
51.22

LogP / Solubility

WLOGP
4.21
MLOGP
3.73
XLogP3
3.7
Consensus LogP
3.88
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.95

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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