Atreleuton 1mg

CAT: 0628-A18623-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0628-A18623-1Size:1 mg

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CAS Number

154355-76-7

Chemical Information

Atreleuton

Atreleuton has been used in trials studying the treatment of Atherosclerosis and Coronary Artery Disease.

CAS Number	154355-76-7
PubChem CID	3086671
IUPAC Name	1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea
Molecular Formula	C16H15FN2O2S
Molecular Weight	318.4
XLogP	2.7
Topological Polar Surface Area	94.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	454

SMILES

C[C@H](C#CC1=CC=C(S1)CC2=CC=C(C=C2)F)N(C(=O)N)O

InChI

InChI=1S/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20)/t11-/m1/s1

InChIKey

MMSNEKOTSJRTRI-LLVKDONJSA-N

Chemical Structure

2D Structure

CAS: 154355-76-7

CID: 3086671

Formula: C16H15FN2O2S

MW: 318.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	318.4
XLogP3	2.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	318.08382706
Monoisotopic Mass	318.08382706
Topological Polar Surface Area	94.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	454
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes