methyl 5-(5-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate

C21H14BrF3N2O3S — CID 59855183

IUPACmethyl 5-(5-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(Br)ccc32)cc1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C21H14BrF3N2O3S/c1-29-20(28)19-17(30-10-12-4-2-3-5-14(12)21(23,24)25)9-18(31-19)27-11-26-15-8-13(22)6-7-16(15)27/h2-9,11H,10H2,1H3
InChIKeyAMKIJVXTDWGODI-UHFFFAOYSA-N
MW511.32 g/mol
LogP6.23
Rot. Bonds5

About methyl 5-(5-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate

methyl 5-(5-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate (PubChem CID 59855183) has the molecular formula C21H14BrF3N2O3S and a molecular weight of 511.32 g/mol. Its IUPAC name is methyl 5-(5-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate
PubChem CID59855183
Molecular FormulaC21H14BrF3N2O3S
Molecular Weight511.32 g/mol
Exact Mass509.99
IUPAC Namemethyl 5-(5-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(Br)ccc32)cc1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C21H14BrF3N2O3S/c1-29-20(28)19-17(30-10-12-4-2-3-5-14(12)21(23,24)25)9-18(31-19)27-11-26-15-8-13(22)6-7-16(15)27/h2-9,11H,10H2,1H3
InChIKeyAMKIJVXTDWGODI-UHFFFAOYSA-N
XLogP6.23
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.32
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(5-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate (CID 59855183) is methyl 5-(5-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(5-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(5-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3cc(Br)ccc32)cc1OCc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 5-(5-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate?
The InChIKey is AMKIJVXTDWGODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF3N2O3S/c1-29-20(28)19-17(30-10-12-4-2-3-5-14(12)21(23,24)25)9-18(31-19)27-11-26-15-8-13(22)6-7-16(15)27/h2-9,11H,10H2,1H3.
What are the key properties of methyl 5-(5-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate?
methyl 5-(5-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate has a molecular weight of 511.32 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylate is sourced from PubChem (CID 59855183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).