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Home > Quinoline > 116705-02-3
116705-02-3 | 3-Quinolinecarbonitrile, 1,2-dihydro-7-methoxy-2-thioxo-
CAS No: 116705-02-3 Catalog No: AG000D0E MDL No:MFCD02232020
Product Description
Catalog Number:
AG000D0E
Chemical Name:
3-Quinolinecarbonitrile, 1,2-dihydro-7-methoxy-2-thioxo-
CAS Number:
116705-02-3
Molecular Formula:
C11H8N2OS
Molecular Weight:
216.2590
MDL Number:
MFCD02232020
IUPAC Name:
7-methoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile
InChI:
InChI=1S/C11H8N2OS/c1-14-9-3-2-7-4-8(6-12)11(15)13-10(7)5-9/h2-5H,1H3,(H,13,15)
InChI Key:
BVWBDRFIVYOYIC-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)[nH]c(=S)c(c2)C#N
Properties
Complexity:
355
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.036g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
216.258g/mol
Monoisotopic Mass:
216.036g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
77.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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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