methyl 6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophene-2-carboxylate

C17H9F3N2O2S — CID 127037017

IUPACmethyl 6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(F)c(F)c(-n3cnc4ccccc43)c(F)c2s1
InChIInChI=1S/C17H9F3N2O2S/c1-24-17(23)11-6-8-12(18)13(19)15(14(20)16(8)25-11)22-7-21-9-4-2-3-5-10(9)22/h2-7H,1H3
InChIKeyXLXNQWDDBMGSFE-UHFFFAOYSA-N
MW362.33 g/mol
LogP4.44
Rot. Bonds2

About methyl 6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophene-2-carboxylate

methyl 6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophene-2-carboxylate (PubChem CID 127037017) has the molecular formula C17H9F3N2O2S and a molecular weight of 362.33 g/mol. Its IUPAC name is methyl 6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophene-2-carboxylate
PubChem CID127037017
Molecular FormulaC17H9F3N2O2S
Molecular Weight362.33 g/mol
Exact Mass362.03
IUPAC Namemethyl 6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(F)c(F)c(-n3cnc4ccccc43)c(F)c2s1
InChIInChI=1S/C17H9F3N2O2S/c1-24-17(23)11-6-8-12(18)13(19)15(14(20)16(8)25-11)22-7-21-9-4-2-3-5-10(9)22/h2-7H,1H3
InChIKeyXLXNQWDDBMGSFE-UHFFFAOYSA-N
XLogP4.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophene-2-carboxylate (CID 127037017) is methyl 6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(F)c(F)c(-n3cnc4ccccc43)c(F)c2s1.
What is the InChIKey of methyl 6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophene-2-carboxylate?
The InChIKey is XLXNQWDDBMGSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N2O2S/c1-24-17(23)11-6-8-12(18)13(19)15(14(20)16(8)25-11)22-7-21-9-4-2-3-5-10(9)22/h2-7H,1H3.
What are the key properties of methyl 6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophene-2-carboxylate?
methyl 6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophene-2-carboxylate has a molecular weight of 362.33 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 127037017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).