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Methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl);thiophene-2-carboxylate

CAS No.:
674773-12-7
Catalog Number:
AG006GR9
Molecular Formula:
C10H10N2O4S
Molecular Weight:
254.2624
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Product Description
Catalog Number:
AG006GR9
Chemical Name:
Methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl);thiophene-2-carboxylate
CAS Number:
674773-12-7
Molecular Formula:
C10H10N2O4S
Molecular Weight:
254.2624
MDL Number:
MFCD06655846
IUPAC Name:
methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate
InChI:
InChI=1S/C10H10N2O4S/c1-15-7(13)3-5-6(4-11)9(12)17-8(5)10(14)16-2/h3,12H2,1-2H3
InChI Key:
BLYLWUDQKYBGJD-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1c(sc(c1C#N)N)C(=O)OC
EC Number:
614-070-0
Properties
Complexity:
365  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.036g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
254.26g/mol
Monoisotopic Mass:
254.036g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties