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162929-97-7 | Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, 9-chloro-4,5,6,7-tetrahydro-6-(3-methyl-2-buten-1-yl)-
CAS No: 162929-97-7 Catalog No: AG001TJY MDL No:
Product Description
Catalog Number:
AG001TJY
Chemical Name:
Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, 9-chloro-4,5,6,7-tetrahydro-6-(3-methyl-2-buten-1-yl)-
CAS Number:
162929-97-7
Molecular Formula:
C15H18ClN3S
Molecular Weight:
307.8415
IUPAC Name:
6-chloro-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
InChI:
InChI=1S/C15H18ClN3S/c1-10(2)3-4-18-5-6-19-14-11(9-18)7-12(16)8-13(14)17-15(19)20/h3,7-8H,4-6,9H2,1-2H3,(H,17,20)
InChI Key:
WWDDVHKGODLBDC-UHFFFAOYSA-N
SMILES:
CC(=CCN1CCn2c3c(C1)cc(Cl)cc3[nH]c2=S)C
Properties
Complexity:
421
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.091g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
307.84g/mol
Monoisotopic Mass:
307.091g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| Support vector machines: development of QSAR models for predicting anti-HIV-1 activity of TIBO derivatives. | European journal of medicinal chemistry 20100401 |
| Comparative molecular field analysis (CoMFA) and docking studies of non-nucleoside HIV-1 RT inhibitors (NNIs). | Bioorganic & medicinal chemistry 19991101 |
| Synthesis and anti-HIV-1 activity of 4,5,6,7-tetrahydro-5-methylimidazo [4,5,1-jk][1,4]benzodiazepin-2(1H)-one (TIBO) derivatives. 3. | Journal of medicinal chemistry 19950303 |
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