JI069

CAT: 0127-BUP04967-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP04967-02Size:10 mg

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

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CAS Number

850019-35-1

Synonyms

WAY-354189

Purity

=98%

Smiles

O=C(N)C=1C=CSC1NC(=O)COC(=O)CC=2C(Cl)=CC=CC2Cl

Chemical Information

2-((3-Carbamoylthiophen-2-yl)amino)-2-oxoethyl 2-(2,6-dichlorophenyl)acetate

CAS Number	850019-35-1
PubChem CID	2608134
IUPAC Name	[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
Molecular Formula	C15H12Cl2N2O4S
Molecular Weight	387.2
XLogP	3.3
Topological Polar Surface Area	127
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	24
Formal Charge	0
Complexity	484

SMILES

C1=CC(=C(C(=C1)Cl)CC(=O)OCC(=O)NC2=C(C=CS2)C(=O)N)Cl

InChI

InChI=1S/C15H12Cl2N2O4S/c16-10-2-1-3-11(17)9(10)6-13(21)23-7-12(20)19-15-8(14(18)22)4-5-24-15/h1-5H,6-7H2,(H2,18,22)(H,19,20)

InChIKey

GPUQIMFALBGRHS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 850019-35-1

CID: 2608134

Formula: C15H12Cl2N2O4S

MW: 387.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	387.2
XLogP3	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	385.9894834
Monoisotopic Mass	385.9894834
Topological Polar Surface Area	127 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	484
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

Catalog	Name
GTR19219579-01	JI069