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549516-71-4 | Methyl 3-(2-Cyanoacetamido)thiophene-2-carboxylate
CAS No: 549516-71-4 Catalog No: AG01F94R MDL No:
Product Description
Catalog Number:
AG01F94R
Chemical Name:
Methyl 3-(2-Cyanoacetamido)thiophene-2-carboxylate
CAS Number:
549516-71-4
Molecular Formula:
C9H8N2O3S
Molecular Weight:
224.2364
IUPAC Name:
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
InChI:
InChI=1S/C9H8N2O3S/c1-14-9(13)8-6(3-5-15-8)11-7(12)2-4-10/h3,5H,2H2,1H3,(H,11,12)
InChI Key:
CBTIZGFRAOOIEI-UHFFFAOYSA-N
SMILES:
COC(=O)c1sccc1NC(=O)CC#N
Properties
Complexity:
310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.026g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
224.234g/mol
Monoisotopic Mass:
224.026g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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