SW044248

CAT: 0127-BUP10493-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10493-01Size:5 mg

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

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CAS Number

522650-83-5

Purity

=98%

Smiles

CCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccccc1OC

Chemical Information

2-(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)-N-(2-methoxyphenyl)butanamide

CAS Number	522650-83-5
PubChem CID	3152990
IUPAC Name	2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
Molecular Formula	C22H23N5O2S
Molecular Weight	421.5
XLogP	4
Topological Polar Surface Area	107
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	30
Formal Charge	0
Complexity	582

SMILES

CCC(C(=O)NC1=CC=CC=C1OC)SC2=NC3=C(C4=CC=CC=C4N3CC)N=N2

InChI

InChI=1S/C22H23N5O2S/c1-4-18(21(28)23-15-11-7-9-13-17(15)29-3)30-22-24-20-19(25-26-22)14-10-6-8-12-16(14)27(20)5-2/h6-13,18H,4-5H2,1-3H3,(H,23,28)

InChIKey

PEVRGVRHMMZNGI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 522650-83-5

CID: 3152990

Formula: C22H23N5O2S

MW: 421.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	421.5
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	421.15724617
Monoisotopic Mass	421.15724617
Topological Polar Surface Area	107 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	582
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