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

C20H17Cl2F2N3O3S2 — CID 23363020

IUPAC2,2-difluoro-6-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride
SMILESCc1c(SCc2ccco2)ccnc1CSc1nc2cc3c(cc2[nH]1)OC(F)(F)O3.Cl.Cl
InChIInChI=1S/C20H15F2N3O3S2.2ClH/c1-11-15(23-5-4-18(11)29-9-12-3-2-6-26-12)10-30-19-24-13-7-16-17(8-14(13)25-19)28-20(21,22)27-16;;/h2-8H,9-10H2,1H3,(H,24,25);2*1H
InChIKeyPXMIILHOCCDCIS-UHFFFAOYSA-N
MW520.41 g/mol
LogP6.61
Rot. Bonds6

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

2,2-difluoro-6-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride (PubChem CID 23363020) has the molecular formula C20H17Cl2F2N3O3S2 and a molecular weight of 520.41 g/mol. Its IUPAC name is 2,2-difluoro-6-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride.

Molecular Properties

Compound Name2,2-difluoro-6-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride
PubChem CID23363020
Molecular FormulaC20H17Cl2F2N3O3S2
Molecular Weight520.41 g/mol
Exact Mass519.01
IUPAC Name2,2-difluoro-6-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride
SMILESCc1c(SCc2ccco2)ccnc1CSc1nc2cc3c(cc2[nH]1)OC(F)(F)O3.Cl.Cl
InChIInChI=1S/C20H15F2N3O3S2.2ClH/c1-11-15(23-5-4-18(11)29-9-12-3-2-6-26-12)10-30-19-24-13-7-16-17(8-14(13)25-19)28-20(21,22)27-16;;/h2-8H,9-10H2,1H3,(H,24,25);2*1H
InChIKeyPXMIILHOCCDCIS-UHFFFAOYSA-N
XLogP6.61
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.41
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride?
The IUPAC name of 2,2-difluoro-6-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride (CID 23363020) is 2,2-difluoro-6-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride.
What is the SMILES notation for 2,2-difluoro-6-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride?
The canonical SMILES for 2,2-difluoro-6-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride is Cc1c(SCc2ccco2)ccnc1CSc1nc2cc3c(cc2[nH]1)OC(F)(F)O3.Cl.Cl.
What is the InChIKey of 2,2-difluoro-6-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride?
The InChIKey is PXMIILHOCCDCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O3S2.2ClH/c1-11-15(23-5-4-18(11)29-9-12-3-2-6-26-12)10-30-19-24-13-7-16-17(8-14(13)25-19)28-20(21,22)27-16;;/h2-8H,9-10H2,1H3,(H,24,25);2*1H.
What are the key properties of 2,2-difluoro-6-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride?
2,2-difluoro-6-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride has a molecular weight of 520.41 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride is sourced from PubChem (CID 23363020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).