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

C20H20F3N3OS2 — CID 54488497

IUPAC2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
SMILESC=C(C)CSc1ccnc(CSc2nc3ccc(OCC(F)(F)F)cc3[nH]2)c1C
InChIInChI=1S/C20H20F3N3OS2/c1-12(2)9-28-18-6-7-24-17(13(18)3)10-29-19-25-15-5-4-14(8-16(15)26-19)27-11-20(21,22)23/h4-8H,1,9-11H2,2-3H3,(H,25,26)
InChIKeyXUBJAUXNESUUGD-UHFFFAOYSA-N
MW439.53 g/mol
LogP6.17
Rot. Bonds8

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

2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole (PubChem CID 54488497) has the molecular formula C20H20F3N3OS2 and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
PubChem CID54488497
Molecular FormulaC20H20F3N3OS2
Molecular Weight439.53 g/mol
Exact Mass439.10
IUPAC Name2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
SMILESC=C(C)CSc1ccnc(CSc2nc3ccc(OCC(F)(F)F)cc3[nH]2)c1C
InChIInChI=1S/C20H20F3N3OS2/c1-12(2)9-28-18-6-7-24-17(13(18)3)10-29-19-25-15-5-4-14(8-16(15)26-19)27-11-20(21,22)23/h4-8H,1,9-11H2,2-3H3,(H,25,26)
InChIKeyXUBJAUXNESUUGD-UHFFFAOYSA-N
XLogP6.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 54348236
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
6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54370139
6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54082493
2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 70353030
2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride
CID 23363009
ethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 142854155
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
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline
CID 19979567
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
CID 15166311

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The IUPAC name of 2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole (CID 54488497) is 2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The canonical SMILES for 2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole is C=C(C)CSc1ccnc(CSc2nc3ccc(OCC(F)(F)F)cc3[nH]2)c1C.
What is the InChIKey of 2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The InChIKey is XUBJAUXNESUUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3OS2/c1-12(2)9-28-18-6-7-24-17(13(18)3)10-29-19-25-15-5-4-14(8-16(15)26-19)27-11-20(21,22)23/h4-8H,1,9-11H2,2-3H3,(H,25,26).
What are the key properties of 2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole has a molecular weight of 439.53 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(2-methylprop-2-enylsulfanyl)-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole is sourced from PubChem (CID 54488497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).