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Home > Imidazoles > 113914-59-3
113914-59-3 | Isoquinoline, 1-[(1H-benzimidazol-2-ylthio)methyl]-6,7-dimethoxy-
CAS No: 113914-59-3 Catalog No: AG000A2R MDL No:
Product Description
Catalog Number:
AG000A2R
Chemical Name:
Isoquinoline, 1-[(1H-benzimidazol-2-ylthio)methyl]-6,7-dimethoxy-
CAS Number:
113914-59-3
Molecular Formula:
C19H17N3O2S
Molecular Weight:
351.4222
IUPAC Name:
1-(1H-benzimidazol-2-ylsulfanylmethyl)-6,7-dimethoxyisoquinoline
InChI:
InChI=1S/C19H17N3O2S/c1-23-17-9-12-7-8-20-16(13(12)10-18(17)24-2)11-25-19-21-14-5-3-4-6-15(14)22-19/h3-10H,11H2,1-2H3,(H,21,22)
InChI Key:
CCOPBKXWOOYCRK-UHFFFAOYSA-N
SMILES:
COc1cc2c(nccc2cc1OC)CSc1nc2c([nH]1)cccc2
Properties
Complexity:
441
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
351.104g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
351.424g/mol
Monoisotopic Mass:
351.104g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
85.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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