2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride

C20H18Cl2F3N3OS2 — CID 23363009

IUPAC2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride
SMILESCc1c(SCc2ccco2)ccnc1CSc1nc2ccc(C(F)(F)F)cc2[nH]1.Cl.Cl
InChIInChI=1S/C20H16F3N3OS2.2ClH/c1-12-17(24-7-6-18(12)28-10-14-3-2-8-27-14)11-29-19-25-15-5-4-13(20(21,22)23)9-16(15)26-19;;/h2-9H,10-11H2,1H3,(H,25,26);2*1H
InChIKeyUAWCNMUKONKYPP-UHFFFAOYSA-N
MW508.42 g/mol
LogP7.31
Rot. Bonds6

About 2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride

2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride (PubChem CID 23363009) has the molecular formula C20H18Cl2F3N3OS2 and a molecular weight of 508.42 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride
PubChem CID23363009
Molecular FormulaC20H18Cl2F3N3OS2
Molecular Weight508.42 g/mol
Exact Mass507.02
IUPAC Name2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride
SMILESCc1c(SCc2ccco2)ccnc1CSc1nc2ccc(C(F)(F)F)cc2[nH]1.Cl.Cl
InChIInChI=1S/C20H16F3N3OS2.2ClH/c1-12-17(24-7-6-18(12)28-10-14-3-2-8-27-14)11-29-19-25-15-5-4-13(20(21,22)23)9-16(15)26-19;;/h2-9H,10-11H2,1H3,(H,25,26);2*1H
InChIKeyUAWCNMUKONKYPP-UHFFFAOYSA-N
XLogP7.31
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.42
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride?
The IUPAC name of 2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride (CID 23363009) is 2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride.
What is the SMILES notation for 2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride?
The canonical SMILES for 2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride is Cc1c(SCc2ccco2)ccnc1CSc1nc2ccc(C(F)(F)F)cc2[nH]1.Cl.Cl.
What is the InChIKey of 2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride?
The InChIKey is UAWCNMUKONKYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3OS2.2ClH/c1-12-17(24-7-6-18(12)28-10-14-3-2-8-27-14)11-29-19-25-15-5-4-13(20(21,22)23)9-16(15)26-19;;/h2-9H,10-11H2,1H3,(H,25,26);2*1H.
What are the key properties of 2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride?
2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride has a molecular weight of 508.42 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride is sourced from PubChem (CID 23363009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).