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CBR-5884

CAT: 0926-GCB15927-02Size: 0.5 gDry Ice: NoHazardous: No
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CAT#:0926-GCB15927-02Size:0.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
681159-27-3
Synonyms
5-[ (2-Furanylcarbonyl) amino]-3-methyl-4-thiocyanato-2-thiophenecarboxylic scid ethyl ester
MDL Number
MFCD04451442
Smiles
CCOC (=O) C1=C (C (=C (S1) NC (=O) C2=CC=CO2) SC#N) C
Molecular Formula
C14H12N2O4S2
Molecular Weight
336.39 g/mol
Controlled
No

Chemical Information

Cbr-5884

Ethyl 5-(furan-2-carboxamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate is an organic molecular entity.

CAS Number681159-27-3
PubChem CID4674993
IUPAC Nameethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate
Molecular FormulaC14H12N2O4S2
Molecular Weight336.4
XLogP3.6
Topological Polar Surface Area146
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count22
Formal Charge0
Complexity479
SMILES
CCOC(=O)C1=C(C(=C(S1)NC(=O)C2=CC=CO2)SC#N)C
InChI
InChI=1S/C14H12N2O4S2/c1-3-19-14(18)11-8(2)10(21-7-15)13(22-11)16-12(17)9-5-4-6-20-9/h4-6H,3H2,1-2H3,(H,16,17)
InChIKey
QBVIRPJBDIZKBC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cbr-5884
CAS: 681159-27-3
CID: 4674993
Formula: C14H12N2O4S2
MW: 336.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.4
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass336.02384922
Monoisotopic Mass336.02384922
Topological Polar Surface Area146 Ų
Heavy Atom Count22
Formal Charge0
Complexity479
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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