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

C21H14BrF3N2O3S — CID 68698375

IUPAC5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid
SMILESC[C@@H](Oc1cc(-n2cnc3cc(Br)ccc32)sc1C(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H14BrF3N2O3S/c1-11(13-4-2-3-5-14(13)21(23,24)25)30-17-9-18(31-19(17)20(28)29)27-10-26-15-8-12(22)6-7-16(15)27/h2-11H,1H3,(H,28,29)/t11-/m1/s1
InChIKeyDSENKLPNKYDKHW-LLVKDONJSA-N
MW511.32 g/mol
LogP6.71
Rot. Bonds5

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

5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid (PubChem CID 68698375) has the molecular formula C21H14BrF3N2O3S and a molecular weight of 511.32 g/mol. Its IUPAC name is 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid
PubChem CID68698375
Molecular FormulaC21H14BrF3N2O3S
Molecular Weight511.32 g/mol
Exact Mass509.99
IUPAC Name5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid
SMILESC[C@@H](Oc1cc(-n2cnc3cc(Br)ccc32)sc1C(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H14BrF3N2O3S/c1-11(13-4-2-3-5-14(13)21(23,24)25)30-17-9-18(31-19(17)20(28)29)27-10-26-15-8-12(22)6-7-16(15)27/h2-11H,1H3,(H,28,29)/t11-/m1/s1
InChIKeyDSENKLPNKYDKHW-LLVKDONJSA-N
XLogP6.71
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.32
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid?
The IUPAC name of 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid (CID 68698375) is 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid is C[C@@H](Oc1cc(-n2cnc3cc(Br)ccc32)sc1C(=O)O)c1ccccc1C(F)(F)F.
What is the InChIKey of 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid?
The InChIKey is DSENKLPNKYDKHW-LLVKDONJSA-N. The full InChI is InChI=1S/C21H14BrF3N2O3S/c1-11(13-4-2-3-5-14(13)21(23,24)25)30-17-9-18(31-19(17)20(28)29)27-10-26-15-8-12(22)6-7-16(15)27/h2-11H,1H3,(H,28,29)/t11-/m1/s1.
What are the key properties of 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid?
5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid has a molecular weight of 511.32 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 68698375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).