2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole

C23H20F3N3OS2 — CID 54348236

IUPAC2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
SMILESCc1c(SCc2ccccc2)ccnc1CSc1nc2ccc(OCC(F)(F)F)cc2[nH]1
InChIInChI=1S/C23H20F3N3OS2/c1-15-20(27-10-9-21(15)31-12-16-5-3-2-4-6-16)13-32-22-28-18-8-7-17(11-19(18)29-22)30-14-23(24,25)26/h2-11H,12-14H2,1H3,(H,28,29)
InChIKeyUDUVMWGODOJCPZ-UHFFFAOYSA-N
MW475.56 g/mol
LogP6.79
Rot. Bonds8

About 2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole

2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole (PubChem CID 54348236) has the molecular formula C23H20F3N3OS2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
PubChem CID54348236
Molecular FormulaC23H20F3N3OS2
Molecular Weight475.56 g/mol
Exact Mass475.10
IUPAC Name2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
SMILESCc1c(SCc2ccccc2)ccnc1CSc1nc2ccc(OCC(F)(F)F)cc2[nH]1
InChIInChI=1S/C23H20F3N3OS2/c1-15-20(27-10-9-21(15)31-12-16-5-3-2-4-6-16)13-32-22-28-18-8-7-17(11-19(18)29-22)30-14-23(24,25)26/h2-11H,12-14H2,1H3,(H,28,29)
InChIKeyUDUVMWGODOJCPZ-UHFFFAOYSA-N
XLogP6.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 54488497
2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 70353030
6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 139635715
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile
CID 162764976
2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride
CID 23363009
6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54082493
6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54370139
1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 70296678
2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756430
6-ethoxy-2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 23739518
ethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 142854155
2-[[4-[2-(2-chloroethoxy)ethylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756429

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The IUPAC name of 2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole (CID 54348236) is 2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The canonical SMILES for 2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole is Cc1c(SCc2ccccc2)ccnc1CSc1nc2ccc(OCC(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The InChIKey is UDUVMWGODOJCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3OS2/c1-15-20(27-10-9-21(15)31-12-16-5-3-2-4-6-16)13-32-22-28-18-8-7-17(11-19(18)29-22)30-14-23(24,25)26/h2-11H,12-14H2,1H3,(H,28,29).
What are the key properties of 2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole has a molecular weight of 475.56 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole is sourced from PubChem (CID 54348236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).