CLK1-IN-4

CAT: 0607-BA3861-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0607-BA3861-25Size:25 mg

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CAS Number

332939-32-9

Molecular Formula

C18H18N2O2S

Molecular Weight

326.41

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Clk1-IN-4

CAS Number	332939-32-9
PubChem CID	3136124
IUPAC Name	N-[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]butanamide
Molecular Formula	C18H18N2O2S
Molecular Weight	326.4
XLogP	3.7
Topological Polar Surface Area	90.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	23
Formal Charge	0
Complexity	406

SMILES

CCCC(=O)NC(C1=C(C2=C(C=CC=N2)C=C1)O)C3=CC=CS3

InChI

InChI=1S/C18H18N2O2S/c1-2-5-15(21)20-17(14-7-4-11-23-14)13-9-8-12-6-3-10-19-16(12)18(13)22/h3-4,6-11,17,22H,2,5H2,1H3,(H,20,21)

InChIKey

HQMZBXRQASJEMD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 332939-32-9

CID: 3136124

Formula: C18H18N2O2S

MW: 326.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	326.4
XLogP3	3.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	326.10889899
Monoisotopic Mass	326.10889899
Topological Polar Surface Area	90.5 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	406
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