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MS5105

CAT: 0013-GTR19274684-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274684-03Size:100 mg
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Description
MS5105 is a covalent ligand for the deubiquitinating enzyme OTUB1, and it can be used to construct DUBTACs, such as MS8588.
CAS Number
3060517-07-6
Smiles
O=C1N (C2=CC=C (C) S2) CCN (C (/C=C/CN (C) C) =O) C1
Molecular Formula
C15H21N3O2S
Molecular Weight
307.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(5-methylthiophen-2-yl)piperazin-2-one
CAS Number3060517-07-6
PubChem CID176557638
IUPAC Name4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(5-methylthiophen-2-yl)piperazin-2-one
Molecular FormulaC15H21N3O2S
Molecular Weight307.4
XLogP1.3
Topological Polar Surface Area72.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity425
SMILES
CC1=CC=C(S1)N2CCN(CC2=O)C(=O)/C=C/CN(C)C
InChI
InChI=1S/C15H21N3O2S/c1-12-6-7-15(21-12)18-10-9-17(11-14(18)20)13(19)5-4-8-16(2)3/h4-7H,8-11H2,1-3H3/b5-4+
InChIKey
RKBMZXSFNCVHBU-SNAWJCMRSA-N
Chemical Structure
2D Structure
2D structure of 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(5-methylthiophen-2-yl)piperazin-2-one
CAS: 3060517-07-6
CID: 176557638
Formula: C15H21N3O2S
MW: 307.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight307.4
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass307.13544809
Monoisotopic Mass307.13544809
Topological Polar Surface Area72.1 Ų
Heavy Atom Count21
Formal Charge0
Complexity425
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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