6-(difluoromethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

C17H17F2N3O4S — CID 15163488

IUPAC6-(difluoromethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILESCOc1cnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c(C)c1OC
InChIInChI=1S/C17H17F2N3O4S/c1-9-13(20-7-14(24-2)15(9)25-3)8-27(23)17-21-11-5-4-10(26-16(18)19)6-12(11)22-17/h4-7,16H,8H2,1-3H3,(H,21,22)
InChIKeyWTHPKXVBOMLIIH-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.19
Rot. Bonds7

About 6-(difluoromethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

6-(difluoromethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (PubChem CID 15163488) has the molecular formula C17H17F2N3O4S and a molecular weight of 397.40 g/mol. Its IUPAC name is 6-(difluoromethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-(difluoromethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
PubChem CID15163488
Molecular FormulaC17H17F2N3O4S
Molecular Weight397.40 g/mol
Exact Mass397.09
IUPAC Name6-(difluoromethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILESCOc1cnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c(C)c1OC
InChIInChI=1S/C17H17F2N3O4S/c1-9-13(20-7-14(24-2)15(9)25-3)8-27(23)17-21-11-5-4-10(26-16(18)19)6-12(11)22-17/h4-7,16H,8H2,1-3H3,(H,21,22)
InChIKeyWTHPKXVBOMLIIH-UHFFFAOYSA-N
XLogP3.19
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The IUPAC name of 6-(difluoromethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (CID 15163488) is 6-(difluoromethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for 6-(difluoromethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for 6-(difluoromethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is COc1cnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c(C)c1OC.
What is the InChIKey of 6-(difluoromethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The InChIKey is WTHPKXVBOMLIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O4S/c1-9-13(20-7-14(24-2)15(9)25-3)8-27(23)17-21-11-5-4-10(26-16(18)19)6-12(11)22-17/h4-7,16H,8H2,1-3H3,(H,21,22).
What are the key properties of 6-(difluoromethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
6-(difluoromethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole has a molecular weight of 397.40 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 15163488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).