6-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfanyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole

C17H15F2N3O4S — CID 15163483

IUPAC6-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfanyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole
SMILESCOc1cnc(CSc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c(C)c1OC
InChIInChI=1S/C17H15F2N3O4S/c1-8-11(20-6-14(23-2)15(8)24-3)7-27-16-21-9-4-12-13(5-10(9)22-16)26-17(18,19)25-12/h4-6H,7H2,1-3H3,(H,21,22)
InChIKeyZBEDXSCREXAMGC-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.90
Rot. Bonds5

About 6-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfanyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole

6-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfanyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole (PubChem CID 15163483) has the molecular formula C17H15F2N3O4S and a molecular weight of 395.39 g/mol. Its IUPAC name is 6-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfanyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole.

Molecular Properties

Compound Name6-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfanyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole
PubChem CID15163483
Molecular FormulaC17H15F2N3O4S
Molecular Weight395.39 g/mol
Exact Mass395.08
IUPAC Name6-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfanyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole
SMILESCOc1cnc(CSc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c(C)c1OC
InChIInChI=1S/C17H15F2N3O4S/c1-8-11(20-6-14(23-2)15(8)24-3)7-27-16-21-9-4-12-13(5-10(9)22-16)26-17(18,19)25-12/h4-6H,7H2,1-3H3,(H,21,22)
InChIKeyZBEDXSCREXAMGC-UHFFFAOYSA-N
XLogP3.90
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfanyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole?
The IUPAC name of 6-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfanyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole (CID 15163483) is 6-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfanyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole.
What is the SMILES notation for 6-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfanyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole?
The canonical SMILES for 6-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfanyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole is COc1cnc(CSc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c(C)c1OC.
What is the InChIKey of 6-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfanyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole?
The InChIKey is ZBEDXSCREXAMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O4S/c1-8-11(20-6-14(23-2)15(8)24-3)7-27-16-21-9-4-12-13(5-10(9)22-16)26-17(18,19)25-12/h4-6H,7H2,1-3H3,(H,21,22).
What are the key properties of 6-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfanyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole?
6-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfanyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole has a molecular weight of 395.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfanyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole is sourced from PubChem (CID 15163483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).