methyl 7-fluoro-2-thiophen-2-yl-3H-benzimidazole-4-carboxylate

C13H9FN2O2S — CID 58381405

IUPACmethyl 7-fluoro-2-thiophen-2-yl-3H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1ccc(F)c2nc(-c3cccs3)[nH]c12
InChIInChI=1S/C13H9FN2O2S/c1-18-13(17)7-4-5-8(14)11-10(7)15-12(16-11)9-3-2-6-19-9/h2-6H,1H3,(H,15,16)
InChIKeyOUINOQYRLVBCMS-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.22
Rot. Bonds2

About methyl 7-fluoro-2-thiophen-2-yl-3H-benzimidazole-4-carboxylate

methyl 7-fluoro-2-thiophen-2-yl-3H-benzimidazole-4-carboxylate (PubChem CID 58381405) has the molecular formula C13H9FN2O2S and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 7-fluoro-2-thiophen-2-yl-3H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-2-thiophen-2-yl-3H-benzimidazole-4-carboxylate
PubChem CID58381405
Molecular FormulaC13H9FN2O2S
Molecular Weight276.29 g/mol
Exact Mass276.04
IUPAC Namemethyl 7-fluoro-2-thiophen-2-yl-3H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1ccc(F)c2nc(-c3cccs3)[nH]c12
InChIInChI=1S/C13H9FN2O2S/c1-18-13(17)7-4-5-8(14)11-10(7)15-12(16-11)9-3-2-6-19-9/h2-6H,1H3,(H,15,16)
InChIKeyOUINOQYRLVBCMS-UHFFFAOYSA-N
XLogP3.22
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-2-thiophen-2-yl-3H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 7-fluoro-2-thiophen-2-yl-3H-benzimidazole-4-carboxylate (CID 58381405) is methyl 7-fluoro-2-thiophen-2-yl-3H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 7-fluoro-2-thiophen-2-yl-3H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 7-fluoro-2-thiophen-2-yl-3H-benzimidazole-4-carboxylate is COC(=O)c1ccc(F)c2nc(-c3cccs3)[nH]c12.
What is the InChIKey of methyl 7-fluoro-2-thiophen-2-yl-3H-benzimidazole-4-carboxylate?
The InChIKey is OUINOQYRLVBCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O2S/c1-18-13(17)7-4-5-8(14)11-10(7)15-12(16-11)9-3-2-6-19-9/h2-6H,1H3,(H,15,16).
What are the key properties of methyl 7-fluoro-2-thiophen-2-yl-3H-benzimidazole-4-carboxylate?
methyl 7-fluoro-2-thiophen-2-yl-3H-benzimidazole-4-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-2-thiophen-2-yl-3H-benzimidazole-4-carboxylate is sourced from PubChem (CID 58381405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).