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

C22H16BrF3N2O3S — CID 59799454

IUPACmethyl 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(Br)ccc32)cc1O[C@H](C)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H16BrF3N2O3S/c1-12(14-5-3-4-6-15(14)22(24,25)26)31-18-10-19(32-20(18)21(29)30-2)28-11-27-16-9-13(23)7-8-17(16)28/h3-12H,1-2H3/t12-/m1/s1
InChIKeyQMEGLHWOSITEQH-GFCCVEGCSA-N
MW525.35 g/mol
LogP6.79
Rot. Bonds5

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

methyl 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (PubChem CID 59799454) has the molecular formula C22H16BrF3N2O3S and a molecular weight of 525.35 g/mol. Its IUPAC name is methyl 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
PubChem CID59799454
Molecular FormulaC22H16BrF3N2O3S
Molecular Weight525.35 g/mol
Exact Mass524.00
IUPAC Namemethyl 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(Br)ccc32)cc1O[C@H](C)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H16BrF3N2O3S/c1-12(14-5-3-4-6-15(14)22(24,25)26)31-18-10-19(32-20(18)21(29)30-2)28-11-27-16-9-13(23)7-8-17(16)28/h3-12H,1-2H3/t12-/m1/s1
InChIKeyQMEGLHWOSITEQH-GFCCVEGCSA-N
XLogP6.79
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.35
LogP ≤ 56.79
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-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (CID 59799454) is methyl 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3cc(Br)ccc32)cc1O[C@H](C)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The InChIKey is QMEGLHWOSITEQH-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H16BrF3N2O3S/c1-12(14-5-3-4-6-15(14)22(24,25)26)31-18-10-19(32-20(18)21(29)30-2)28-11-27-16-9-13(23)7-8-17(16)28/h3-12H,1-2H3/t12-/m1/s1.
What are the key properties of methyl 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
methyl 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate has a molecular weight of 525.35 g/mol, XLogP of 6.79, 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-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 59799454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).