CAS RN: 1378876-49-3
3-amino-4-bromothiophene-2-carboxamide
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1378876-49-3
- Purity/Analytical Methods: >99.0%
1378876-49-3 / 3-amino-4-bromothiophene-2-carboxamide
Basic Information
CAS
1378876-49-3
Multi CAS
No
Molecular Formula
C5H5BrN2OS
Molecular Weight
221.080000
Exact Mass
219.930600
SMILES
C1=C(C(=C(S1)C(=O)N)N)Br
InChI
InChI=1S/C5H5BrN2OS/c6-2-1-10-4(3(2)7)5(8)9/h1H,7H2,(H2,8,9)
InChIKey
NBSUCRGJFNARQP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
44.95
TPSA
69.11
LogP / Solubility
WLOGP
1.19
MLOGP
1.05
XLogP3
1.4
Consensus LogP
1.21
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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