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

C20H16F3N3OS2 — CID 23363010

IUPAC2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCc1c(SCc2ccco2)ccnc1CSc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C20H16F3N3OS2/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)
InChIKeyFZRBPFMSQNOXMB-UHFFFAOYSA-N
MW435.50 g/mol
LogP6.46
Rot. Bonds6

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

2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 23363010) has the molecular formula C20H16F3N3OS2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID23363010
Molecular FormulaC20H16F3N3OS2
Molecular Weight435.50 g/mol
Exact Mass435.07
IUPAC Name2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCc1c(SCc2ccco2)ccnc1CSc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C20H16F3N3OS2/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)
InChIKeyFZRBPFMSQNOXMB-UHFFFAOYSA-N
XLogP6.46
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 56.46
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?
The IUPAC name of 2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole (CID 23363010) is 2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole is Cc1c(SCc2ccco2)ccnc1CSc1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is FZRBPFMSQNOXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3OS2/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).
What are the key properties of 2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole?
2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 435.50 g/mol, XLogP of 6.46, 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 is sourced from PubChem (CID 23363010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).