G244-LM 50mg

CAT: 0628-A22090-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0628-A22090-50Size:50 mg

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CAS Number

1563007-08-8

Chemical Information

2-[4-(2-Methylsulfonylphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

CAS Number	1563007-08-8
PubChem CID	136267814
IUPAC Name	2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
Molecular Formula	C18H22N4O3S2
Molecular Weight	406.5
XLogP	0.6
Topological Polar Surface Area	116
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	27
Formal Charge	0
Complexity	764

SMILES

CS(=O)(=O)C1=CC=CC=C1N2CCN(CC2)C3=NC4=C(CSCC4)C(=O)N3

InChI

InChI=1S/C18H22N4O3S2/c1-27(24,25)16-5-3-2-4-15(16)21-7-9-22(10-8-21)18-19-14-6-11-26-12-13(14)17(23)20-18/h2-5H,6-12H2,1H3,(H,19,20,23)

InChIKey

JSQPAEVPPSCQMV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1563007-08-8

CID: 136267814

Formula: C18H22N4O3S2

MW: 406.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	406.5
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	406.11333292
Monoisotopic Mass	406.11333292
Topological Polar Surface Area	116 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	764
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes