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839680-24-9 | 4-Isoquinolinecarbonitrile, 5,6,7,8-tetrahydro-3-(methylthio)-
CAS No: 839680-24-9 Catalog No: AG0052RW MDL No:
Product Description
Catalog Number:
AG0052RW
Chemical Name:
4-Isoquinolinecarbonitrile, 5,6,7,8-tetrahydro-3-(methylthio)-
CAS Number:
839680-24-9
Molecular Formula:
C11H12N2S
Molecular Weight:
204.2914
IUPAC Name:
3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
InChI:
InChI=1S/C11H12N2S/c1-14-11-10(6-12)9-5-3-2-4-8(9)7-13-11/h7H,2-5H2,1H3
InChI Key:
MOUWICUBRYAVDX-UHFFFAOYSA-N
SMILES:
N#Cc1c(SC)ncc2c1CCCC2
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.072g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
204.291g/mol
Monoisotopic Mass:
204.072g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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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