Necrostatin-5

CAT: 0607-BA3483-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0607-BA3483-25Size:25 mg

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

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CAS Number

337349-54-9

Form

A solid

Molecular Formula

C19H17N3O2S2

Molecular Weight

383.49

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Necrostatin-5

structure in first source

CAS Number	337349-54-9
PubChem CID	1913406
IUPAC Name	2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
Molecular Formula	C19H17N3O2S2
Molecular Weight	383.5
XLogP	4.4
Topological Polar Surface Area	119
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	26
Formal Charge	0
Complexity	624

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC#N)SC4=C3CCCC4

InChI

InChI=1S/C19H17N3O2S2/c1-24-13-8-6-12(7-9-13)22-18(23)16-14-4-2-3-5-15(14)26-17(16)21-19(22)25-11-10-20/h6-9H,2-5,11H2,1H3

InChIKey

VGONMECBFMCKBS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 337349-54-9

CID: 1913406

Formula: C19H17N3O2S2

MW: 383.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	383.5
XLogP3	4.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	383.07621914
Monoisotopic Mass	383.07621914
Topological Polar Surface Area	119 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	624
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