1-ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole

C22H18FN5S — CID 22380128

IUPAC1-ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole
SMILESCCn1c(Cn2ccnc2-c2ncccc2F)nc2cc(-c3ccsc3)ccc21
InChIInChI=1S/C22H18FN5S/c1-2-28-19-6-5-15(16-7-11-29-14-16)12-18(19)26-20(28)13-27-10-9-25-22(27)21-17(23)4-3-8-24-21/h3-12,14H,2,13H2,1H3
InChIKeyMRTVBOTWJJLZEA-UHFFFAOYSA-N
MW403.49 g/mol
LogP5.23
Rot. Bonds5

About 1-ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole

1-ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole (PubChem CID 22380128) has the molecular formula C22H18FN5S and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole.

Molecular Properties

Compound Name1-ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole
PubChem CID22380128
Molecular FormulaC22H18FN5S
Molecular Weight403.49 g/mol
Exact Mass403.13
IUPAC Name1-ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole
SMILESCCn1c(Cn2ccnc2-c2ncccc2F)nc2cc(-c3ccsc3)ccc21
InChIInChI=1S/C22H18FN5S/c1-2-28-19-6-5-15(16-7-11-29-14-16)12-18(19)26-20(28)13-27-10-9-25-22(27)21-17(23)4-3-8-24-21/h3-12,14H,2,13H2,1H3
InChIKeyMRTVBOTWJJLZEA-UHFFFAOYSA-N
XLogP5.23
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole?
The IUPAC name of 1-ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole (CID 22380128) is 1-ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole.
What is the SMILES notation for 1-ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole?
The canonical SMILES for 1-ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole is CCn1c(Cn2ccnc2-c2ncccc2F)nc2cc(-c3ccsc3)ccc21.
What is the InChIKey of 1-ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole?
The InChIKey is MRTVBOTWJJLZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5S/c1-2-28-19-6-5-15(16-7-11-29-14-16)12-18(19)26-20(28)13-27-10-9-25-22(27)21-17(23)4-3-8-24-21/h3-12,14H,2,13H2,1H3.
What are the key properties of 1-ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole?
1-ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole has a molecular weight of 403.49 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole is sourced from PubChem (CID 22380128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).