CAS RN: 1018454-97-1
Thienopyridone
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1018454-97-1
- Purity/Analytical Methods: >99.0%
1018454-97-1 / 7-amino-2-phenyl-5H-thieno[3,2-c]pyridin-4-one
thienopyridone | RefChem:897735 | 819-423-4
Basic Information
CAS
1018454-97-1
Multi CAS
Yes
Molecular Formula
C13H10N2OS
Molecular Weight
242.300000
Exact Mass
242.051384
SMILES
C1=CC=C(C=C1)C2=CC3=C(S2)C(=CNC3=O)N
InChI
InChI=1S/C13H10N2OS/c14-10-7-15-13(16)9-6-11(17-12(9)10)8-4-2-1-3-5-8/h1-7H,14H2,(H,15,16)
InChIKey
FBVOPOZVLBHOHR-UHFFFAOYSA-N
Synonyms
thienopyridone
RefChem:897735
819-423-4
7-Amino-2-phenylthieno[3,2-c]pyridin-4(5H)-one
7-amino-2-phenyl-5H-thieno[3,2-c]pyridin-4-one
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
72.29
TPSA
58.88
LogP / Solubility
WLOGP
2.84
MLOGP
2.5
XLogP3
1.7
Consensus LogP
2.35
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
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
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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