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CAS 2970213-45-5 3-(2-Bromo-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl)piperidine-2,6-dione molecular structure lightbox
CAS RN: 2970213-45-5

3-(2-Bromo-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl)piperidine-2,6-dione

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2970213-45-5 / 3-(2-bromo-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl)piperidine-2,6-dione

3-(2-bromo-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl)piperidine-2,6-dione | YQF0149 | G82393

Standard CAS: 2970213-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2970213-45-5
Multi CAS
No
Molecular Formula
BC12H11O3Rn2S
Molecular Weight
343.200000
Exact Mass
341.967380
SMILES
C1CC(=O)NC(=O)C1N2CCC3=C(C2=O)SC(=C3)Br
InChI
InChI=1S/C12H11BrN2O3S/c13-8-5-6-3-4-15(12(18)10(6)19-8)7-1-2-9(16)14-11(7)17/h5,7H,1-4H2,(H,14,16,17)
InChIKey
QDEKQJOKQRBMHL-UHFFFAOYSA-N
Synonyms
3-(2-bromo-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl)piperidine-2,6-dione YQF0149 G82393 3-(2-Bromo-7-oxo-4,7-dihydrothieno[2,3-c]pyridin-6(5H)-yl)piperidine-2,6-dione

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.93
TPSA
66.48

LogP / Solubility

WLOGP
1.31
MLOGP
1.17
XLogP3
1.7
Consensus LogP
1.39
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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