EACC 100mg

CAT: 0628-A19062-100Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0628-A19062-100Size:100 mg

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

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CAS Number

864941-31-1

Chemical Information

Ethyl (2-(5-nitrothiophene-2-carboxamido)thiophene-3-carbonyl)carbamate

CAS Number	864941-31-1
PubChem CID	3704668
IUPAC Name	ethyl N-[2-[(5-nitrothiophene-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
Molecular Formula	C13H11N3O6S2
Molecular Weight	369.4
XLogP	3.3
Topological Polar Surface Area	187
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	24
Formal Charge	0
Complexity	526

SMILES

CCOC(=O)NC(=O)C1=C(SC=C1)NC(=O)C2=CC=C(S2)[N+](=O)[O-]

InChI

InChI=1S/C13H11N3O6S2/c1-2-22-13(19)15-10(17)7-5-6-23-12(7)14-11(18)8-3-4-9(24-8)16(20)21/h3-6H,2H2,1H3,(H,14,18)(H,15,17,19)

InChIKey

ISLJZDYAPAUORR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 864941-31-1

CID: 3704668

Formula: C13H11N3O6S2

MW: 369.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	369.4
XLogP3	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	369.00892743
Monoisotopic Mass	369.00892743
Topological Polar Surface Area	187 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	526
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