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131645-65-3 | Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, 6-(cyclopropylmethyl)-4,5,6,7-tetrahydro-5-methyl-, (5S)-
CAS No: 131645-65-3 Catalog No: AG000ZJ9 MDL No:
Product Description
Catalog Number:
AG000ZJ9
Chemical Name:
Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, 6-(cyclopropylmethyl)-4,5,6,7-tetrahydro-5-methyl-, (5S)-
CAS Number:
131645-65-3
Molecular Formula:
C15H19N3S
Molecular Weight:
273.3965
IUPAC Name:
(11S)-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
InChI:
InChI=1S/C15H19N3S/c1-10-7-18-14-12(9-17(10)8-11-5-6-11)3-2-4-13(14)16-15(18)19/h2-4,10-11H,5-9H2,1H3,(H,16,19)/t10-/m0/s1
InChI Key:
AKFJHUREZCFDBB-JTQLQIEISA-N
SMILES:
C[C@H]1Cn2c(=S)[nH]c3c2c(CN1CC1CC1)ccc3
Properties
Complexity:
382
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
273.13g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
273.398g/mol
Monoisotopic Mass:
273.13g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Predictive QSAR modeling of HIV reverse transcriptase inhibitor TIBO derivatives. | European journal of medicinal chemistry 20090401 |
| 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 |
| Synthesis and anti-HIV-1 activity of 4,5,6,7-tetrahydro-5-methylimidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-on e (TIBO) derivatives. 2. | Journal of medicinal chemistry 19911101 |
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