2-ethyl-1-[[4-[2-ethylsulfonyl-5-(2-methylpropyl)thiophen-3-yl]-2-fluorophenyl]methyl]imidazole

C22H27FN2O2S2 — CID 162746955

IUPAC2-ethyl-1-[[4-[2-ethylsulfonyl-5-(2-methylpropyl)thiophen-3-yl]-2-fluorophenyl]methyl]imidazole
SMILESCCc1nccn1Cc1ccc(-c2cc(CC(C)C)sc2S(=O)(=O)CC)cc1F
InChIInChI=1S/C22H27FN2O2S2/c1-5-21-24-9-10-25(21)14-17-8-7-16(12-20(17)23)19-13-18(11-15(3)4)28-22(19)29(26,27)6-2/h7-10,12-13,15H,5-6,11,14H2,1-4H3
InChIKeyJINHVHZHBQBAIH-UHFFFAOYSA-N
MW434.60 g/mol
LogP5.35
Rot. Bonds8

About 2-ethyl-1-[[4-[2-ethylsulfonyl-5-(2-methylpropyl)thiophen-3-yl]-2-fluorophenyl]methyl]imidazole

2-ethyl-1-[[4-[2-ethylsulfonyl-5-(2-methylpropyl)thiophen-3-yl]-2-fluorophenyl]methyl]imidazole (PubChem CID 162746955) has the molecular formula C22H27FN2O2S2 and a molecular weight of 434.60 g/mol. Its IUPAC name is 2-ethyl-1-[[4-[2-ethylsulfonyl-5-(2-methylpropyl)thiophen-3-yl]-2-fluorophenyl]methyl]imidazole.

Molecular Properties

Compound Name2-ethyl-1-[[4-[2-ethylsulfonyl-5-(2-methylpropyl)thiophen-3-yl]-2-fluorophenyl]methyl]imidazole
PubChem CID162746955
Molecular FormulaC22H27FN2O2S2
Molecular Weight434.60 g/mol
Exact Mass434.15
IUPAC Name2-ethyl-1-[[4-[2-ethylsulfonyl-5-(2-methylpropyl)thiophen-3-yl]-2-fluorophenyl]methyl]imidazole
SMILESCCc1nccn1Cc1ccc(-c2cc(CC(C)C)sc2S(=O)(=O)CC)cc1F
InChIInChI=1S/C22H27FN2O2S2/c1-5-21-24-9-10-25(21)14-17-8-7-16(12-20(17)23)19-13-18(11-15(3)4)28-22(19)29(26,27)6-2/h7-10,12-13,15H,5-6,11,14H2,1-4H3
InChIKeyJINHVHZHBQBAIH-UHFFFAOYSA-N
XLogP5.35
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[[4-[2-ethylsulfonyl-5-(2-methylpropyl)thiophen-3-yl]-2-fluorophenyl]methyl]imidazole?
The IUPAC name of 2-ethyl-1-[[4-[2-ethylsulfonyl-5-(2-methylpropyl)thiophen-3-yl]-2-fluorophenyl]methyl]imidazole (CID 162746955) is 2-ethyl-1-[[4-[2-ethylsulfonyl-5-(2-methylpropyl)thiophen-3-yl]-2-fluorophenyl]methyl]imidazole.
What is the SMILES notation for 2-ethyl-1-[[4-[2-ethylsulfonyl-5-(2-methylpropyl)thiophen-3-yl]-2-fluorophenyl]methyl]imidazole?
The canonical SMILES for 2-ethyl-1-[[4-[2-ethylsulfonyl-5-(2-methylpropyl)thiophen-3-yl]-2-fluorophenyl]methyl]imidazole is CCc1nccn1Cc1ccc(-c2cc(CC(C)C)sc2S(=O)(=O)CC)cc1F.
What is the InChIKey of 2-ethyl-1-[[4-[2-ethylsulfonyl-5-(2-methylpropyl)thiophen-3-yl]-2-fluorophenyl]methyl]imidazole?
The InChIKey is JINHVHZHBQBAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O2S2/c1-5-21-24-9-10-25(21)14-17-8-7-16(12-20(17)23)19-13-18(11-15(3)4)28-22(19)29(26,27)6-2/h7-10,12-13,15H,5-6,11,14H2,1-4H3.
What are the key properties of 2-ethyl-1-[[4-[2-ethylsulfonyl-5-(2-methylpropyl)thiophen-3-yl]-2-fluorophenyl]methyl]imidazole?
2-ethyl-1-[[4-[2-ethylsulfonyl-5-(2-methylpropyl)thiophen-3-yl]-2-fluorophenyl]methyl]imidazole has a molecular weight of 434.60 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[[4-[2-ethylsulfonyl-5-(2-methylpropyl)thiophen-3-yl]-2-fluorophenyl]methyl]imidazole is sourced from PubChem (CID 162746955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).