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257891-62-6 | Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione,4,5,6,7-tetrahydro-10-methoxy-5-methyl-6-(3-methyl-2-buten-1-yl)-
CAS No: 257891-62-6 Catalog No: AG007LZN MDL No:
Product Description
Catalog Number:
AG007LZN
Chemical Name:
Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione,4,5,6,7-tetrahydro-10-methoxy-5-methyl-6-(3-methyl-2-buten-1-yl)-
CAS Number:
257891-62-6
Molecular Formula:
C17H23N3OS
Molecular Weight:
317.4490
IUPAC Name:
5-methoxy-11-methyl-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/C17H23N3OS/c1-11(2)7-8-19-10-13-5-6-14(21-4)15-16(13)20(9-12(19)3)17(22)18-15/h5-7,12H,8-10H2,1-4H3,(H,18,22)
InChI Key:
AUIBDFFSDMXZIO-UHFFFAOYSA-N
SMILES:
COc1ccc2c3c1[nH]c(=S)n3CC(N(C2)CC=C(C)C)C
Properties
Complexity:
463
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.156g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
317.451g/mol
Monoisotopic Mass:
317.156g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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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