6-(pyridin-2-ylmethylsulfanyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride

C14H13Cl2N3O2S — CID 23313798

IUPAC6-(pyridin-2-ylmethylsulfanyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride
SMILESCl.Cl.c1ccc(CSc2nc3cc4c(cc3[nH]2)OCO4)nc1
InChIInChI=1S/C14H11N3O2S.2ClH/c1-2-4-15-9(3-1)7-20-14-16-10-5-12-13(19-8-18-12)6-11(10)17-14;;/h1-6H,7-8H2,(H,16,17);2*1H
InChIKeySWQHPJAUVILVQK-UHFFFAOYSA-N
MW358.25 g/mol
LogP3.82
Rot. Bonds3

About 6-(pyridin-2-ylmethylsulfanyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride

6-(pyridin-2-ylmethylsulfanyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride (PubChem CID 23313798) has the molecular formula C14H13Cl2N3O2S and a molecular weight of 358.25 g/mol. Its IUPAC name is 6-(pyridin-2-ylmethylsulfanyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride.

Molecular Properties

Compound Name6-(pyridin-2-ylmethylsulfanyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride
PubChem CID23313798
Molecular FormulaC14H13Cl2N3O2S
Molecular Weight358.25 g/mol
Exact Mass357.01
IUPAC Name6-(pyridin-2-ylmethylsulfanyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride
SMILESCl.Cl.c1ccc(CSc2nc3cc4c(cc3[nH]2)OCO4)nc1
InChIInChI=1S/C14H11N3O2S.2ClH/c1-2-4-15-9(3-1)7-20-14-16-10-5-12-13(19-8-18-12)6-11(10)17-14;;/h1-6H,7-8H2,(H,16,17);2*1H
InChIKeySWQHPJAUVILVQK-UHFFFAOYSA-N
XLogP3.82
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-2-ylmethylsulfanyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride?
The IUPAC name of 6-(pyridin-2-ylmethylsulfanyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride (CID 23313798) is 6-(pyridin-2-ylmethylsulfanyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride.
What is the SMILES notation for 6-(pyridin-2-ylmethylsulfanyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride?
The canonical SMILES for 6-(pyridin-2-ylmethylsulfanyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride is Cl.Cl.c1ccc(CSc2nc3cc4c(cc3[nH]2)OCO4)nc1.
What is the InChIKey of 6-(pyridin-2-ylmethylsulfanyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride?
The InChIKey is SWQHPJAUVILVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S.2ClH/c1-2-4-15-9(3-1)7-20-14-16-10-5-12-13(19-8-18-12)6-11(10)17-14;;/h1-6H,7-8H2,(H,16,17);2*1H.
What are the key properties of 6-(pyridin-2-ylmethylsulfanyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride?
6-(pyridin-2-ylmethylsulfanyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride has a molecular weight of 358.25 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-2-ylmethylsulfanyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride is sourced from PubChem (CID 23313798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).