HS148

CAT: 0127-BUP22373-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP22373-01Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1892595-16-2

Synonyms

HS-148

Purity

≥98%

Smiles

O=C1N=C (SC (C (=O) N) CC) NC2=C1C=NN2C=3C=CC=C (F) C3

Chemical Information

2-((1-(3-Fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)butanamide

CAS Number	1892595-16-2
PubChem CID	137174468
IUPAC Name	2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanamide
Molecular Formula	C15H14FN5O2S
Molecular Weight	347.4
XLogP	1.9
Topological Polar Surface Area	128
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	24
Formal Charge	0
Complexity	546

SMILES

CCC(C(=O)N)SC1=NC2=C(C=NN2C3=CC(=CC=C3)F)C(=O)N1

InChI

InChI=1S/C15H14FN5O2S/c1-2-11(12(17)22)24-15-19-13-10(14(23)20-15)7-18-21(13)9-5-3-4-8(16)6-9/h3-7,11H,2H2,1H3,(H2,17,22)(H,19,20,23)

InChIKey

IQWUQCPIOBQMPK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1892595-16-2

CID: 137174468

Formula: C15H14FN5O2S

MW: 347.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	347.4
XLogP3	1.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	347.08522404
Monoisotopic Mass	347.08522404
Topological Polar Surface Area	128 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	546
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BA3399-10	HS148