5-(6-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid

C20H12BrF3N2O3S — CID 57431334

IUPAC5-(6-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-n2cnc3ccc(Br)cc32)cc1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C20H12BrF3N2O3S/c21-12-5-6-14-15(7-12)26(10-25-14)17-8-16(18(30-17)19(27)28)29-9-11-3-1-2-4-13(11)20(22,23)24/h1-8,10H,9H2,(H,27,28)
InChIKeyUXAGBMFIDWEUSC-UHFFFAOYSA-N
MW497.29 g/mol
LogP6.15
Rot. Bonds5

About 5-(6-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid

5-(6-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid (PubChem CID 57431334) has the molecular formula C20H12BrF3N2O3S and a molecular weight of 497.29 g/mol. Its IUPAC name is 5-(6-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid
PubChem CID57431334
Molecular FormulaC20H12BrF3N2O3S
Molecular Weight497.29 g/mol
Exact Mass495.97
IUPAC Name5-(6-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-n2cnc3ccc(Br)cc32)cc1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C20H12BrF3N2O3S/c21-12-5-6-14-15(7-12)26(10-25-14)17-8-16(18(30-17)19(27)28)29-9-11-3-1-2-4-13(11)20(22,23)24/h1-8,10H,9H2,(H,27,28)
InChIKeyUXAGBMFIDWEUSC-UHFFFAOYSA-N
XLogP6.15
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.29
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(6-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid?
The IUPAC name of 5-(6-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid (CID 57431334) is 5-(6-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(6-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(6-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid is O=C(O)c1sc(-n2cnc3ccc(Br)cc32)cc1OCc1ccccc1C(F)(F)F.
What is the InChIKey of 5-(6-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid?
The InChIKey is UXAGBMFIDWEUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF3N2O3S/c21-12-5-6-14-15(7-12)26(10-25-14)17-8-16(18(30-17)19(27)28)29-9-11-3-1-2-4-13(11)20(22,23)24/h1-8,10H,9H2,(H,27,28).
What are the key properties of 5-(6-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid?
5-(6-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid has a molecular weight of 497.29 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromobenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 57431334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).