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CAS 221061-10-5 2-AMINO-6-CHLOROBENZO[B]THIOPHENE-3-CARBONITRILE molecular structure lightbox
CAS RN: 221061-10-5

2-AMINO-6-CHLOROBENZO[B]THIOPHENE-3-CARBONITRILE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251105 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS221061-10-5
  • Purity/Analytical Methods: >99.0%
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221061-10-5 / 2-amino-6-chloro-1-benzothiophene-3-carbonitrile

Standard CAS: 221061-10-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221061-10-5
Multi CAS
No
Molecular Formula
C9H5ClN2S
Molecular Weight
208.670000
Exact Mass
207.986197
SMILES
C1=CC2=C(C=C1Cl)SC(=C2C#N)N
InChI
InChI=1S/C9H5ClN2S/c10-5-1-2-6-7(4-11)9(12)13-8(6)3-5/h1-3H,12H2
InChIKey
QQPPEPAITIGSDB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.96
TPSA
49.81

LogP / Solubility

WLOGP
3.01
MLOGP
2.65
XLogP3
2.8
Consensus LogP
2.82
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-1.86

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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