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257891-79-5 | Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione,6-(cyclopropylmethyl)-4,5,6,7-tetrahydro-5-methyl-9-nitro-
CAS No: 257891-79-5 Catalog No: AG007LZJ MDL No:
Product Description
Catalog Number:
AG007LZJ
Chemical Name:
Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione,6-(cyclopropylmethyl)-4,5,6,7-tetrahydro-5-methyl-9-nitro-
CAS Number:
257891-79-5
Molecular Formula:
C15H18N4O2S
Molecular Weight:
318.3940
IUPAC Name:
10-(cyclopropylmethyl)-11-methyl-6-nitro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
InChI:
InChI=1S/C15H18N4O2S/c1-9-6-18-14-11(8-17(9)7-10-2-3-10)4-12(19(20)21)5-13(14)16-15(18)22/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,22)
InChI Key:
HMJBCUKXTBMUNC-UHFFFAOYSA-N
SMILES:
CC1Cn2c(=S)[nH]c3c2c(CN1CC1CC1)cc(c3)[N+](=O)[O-]
Properties
Complexity:
492
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.115g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
318.395g/mol
Monoisotopic Mass:
318.115g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
96.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| Comparative molecular field analysis (CoMFA) and docking studies of non-nucleoside HIV-1 RT inhibitors (NNIs). | Bioorganic & medicinal chemistry 19991101 |
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