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79571-33-8 | 2-Propen-1-one,3-(dimethylamino)-1-(3-thienyl)-
CAS No: 79571-33-8 Catalog No: AG00585A MDL No:MFCD00097929
Product Description
Catalog Number:
AG00585A
Chemical Name:
2-Propen-1-one,3-(dimethylamino)-1-(3-thienyl)-
CAS Number:
79571-33-8
Molecular Formula:
C9H11NOS
Molecular Weight:
181.2547
MDL Number:
MFCD00097929
IUPAC Name:
(E)-3-(dimethylamino)-1-thiophen-3-ylprop-2-en-1-one
InChI:
InChI=1S/C9H11NOS/c1-10(2)5-3-9(11)8-4-6-12-7-8/h3-7H,1-2H3/b5-3+
InChI Key:
CDOOQLDZGMQWQC-HWKANZROSA-N
SMILES:
CN(C=CC(=O)c1cscc1)C
Properties
Complexity:
189
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
181.056g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
181.253g/mol
Monoisotopic Mass:
181.056g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
48.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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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