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78090-11-6 | 1H-Benzimidazole-6-carboxylicacid, 5-methyl-2-[[(3-methyl-2-pyridinyl)methyl]sulfinyl]-, methyl ester
CAS No: 78090-11-6 Catalog No: AG005DMR MDL No:
Product Description
Catalog Number:
AG005DMR
Chemical Name:
1H-Benzimidazole-6-carboxylicacid, 5-methyl-2-[[(3-methyl-2-pyridinyl)methyl]sulfinyl]-, methyl ester
CAS Number:
78090-11-6
Molecular Formula:
C17H17N3O3S
Molecular Weight:
343.4002
IUPAC Name:
methyl 6-methyl-2-[(3-methylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole-5-carboxylate
InChI:
InChI=1S/C17H17N3O3S/c1-10-5-4-6-18-15(10)9-24(22)17-19-13-7-11(2)12(16(21)23-3)8-14(13)20-17/h4-8H,9H2,1-3H3,(H,19,20)
InChI Key:
ASSMECARUIRCML-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc2[nH]c(nc2cc1C)S(=O)Cc1ncccc1C
Properties
Complexity:
490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
343.099g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
343.401g/mol
Monoisotopic Mass:
343.099g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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