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HMS-I2

CAT: 0013-GTR19194354-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19194354-01Size:25 mg
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Description
HMS-I2 is a chemical probe that disrupts heterochromatin-mediated transcriptional silencing. It is used in both in vitro and in vivo studies to investigate epigenetic regulation, chromatin dynamics, and gene expression in fields such as cancer and developmental biology.
CAS Number
690626-60-9
Smiles
N (C (=O) N1CCN (CC2=C (Cl) C=CC=C2F) CC1) C3=CC=4C (S3) =CC=CC4
Molecular Formula
C20H19ClFN3OS
Molecular Weight
403.9
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-(1-benzothiophen-2-yl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxamide
CAS Number690626-60-9
PubChem CID2811440
IUPAC NameN-(1-benzothiophen-2-yl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxamide
Molecular FormulaC20H19ClFN3OS
Molecular Weight403.9
XLogP4.5
Topological Polar Surface Area63.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity519
SMILES
C1CN(CCN1CC2=C(C=CC=C2Cl)F)C(=O)NC3=CC4=CC=CC=C4S3
InChI
InChI=1S/C20H19ClFN3OS/c21-16-5-3-6-17(22)15(16)13-24-8-10-25(11-9-24)20(26)23-19-12-14-4-1-2-7-18(14)27-19/h1-7,12H,8-11,13H2,(H,23,26)
InChIKey
BPEPKMJSLJPOFO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(1-benzothiophen-2-yl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxamide
CAS: 690626-60-9
CID: 2811440
Formula: C20H19ClFN3OS
MW: 403.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight403.9
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass403.0921393
Monoisotopic Mass403.0921393
Topological Polar Surface Area63.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity519
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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