EF1502 free base

CAT: 0931-T27241-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T27241-02Size:25 mg

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

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CAS Number

684645-54-3

Target

GABA Receptor, Others

Related Pathways

Others, Membrane transporter/Ion channel, Neuroscience

Bioactivity

EF1502 is a potent and selective GABA transporter inhibitor.

Smiles

C(=CCCN(C)C1C2=C(ONC2=O)CCC1)(C3=C(C)C=CS3)C4=C(C)C=CS4

Molecular Formula

C22H26N2O2S2

Molecular Weight

414.58

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

EF1502 free base

CAS Number	684645-54-3
PubChem CID	11200819
IUPAC Name	4-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one
Molecular Formula	C22H26N2O2S2
Molecular Weight	414.6
XLogP	5
Topological Polar Surface Area	98.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	28
Formal Charge	0
Complexity	641

SMILES

CC1=C(SC=C1)C(=CCCN(C)C2CCCC3=C2C(=O)NO3)C4=C(C=CS4)C

InChI

InChI=1S/C22H26N2O2S2/c1-14-9-12-27-20(14)16(21-15(2)10-13-28-21)6-5-11-24(3)17-7-4-8-18-19(17)22(25)23-26-18/h6,9-10,12-13,17H,4-5,7-8,11H2,1-3H3,(H,23,25)

InChIKey

CUESOMOCKVRNIW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 684645-54-3

CID: 11200819

Formula: C22H26N2O2S2

MW: 414.6

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	414.6
XLogP3	5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	414.14357042
Monoisotopic Mass	414.14357042
Topological Polar Surface Area	98.1 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	641
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

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