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

C22H17F3N2O5S — CID 25263111

IUPAC5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid
SMILESCOc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)O)s3)c2cc1OC
InChIInChI=1S/C22H17F3N2O5S/c1-30-16-7-14-15(8-17(16)31-2)27(11-26-14)19-9-18(20(33-19)21(28)29)32-10-12-5-3-4-6-13(12)22(23,24)25/h3-9,11H,10H2,1-2H3,(H,28,29)
InChIKeyJAMDNXUAYUHJLJ-UHFFFAOYSA-N
MW478.45 g/mol
LogP5.40
Rot. Bonds7

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

5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid (PubChem CID 25263111) has the molecular formula C22H17F3N2O5S and a molecular weight of 478.45 g/mol. Its IUPAC name is 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid
PubChem CID25263111
Molecular FormulaC22H17F3N2O5S
Molecular Weight478.45 g/mol
Exact Mass478.08
IUPAC Name5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid
SMILESCOc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)O)s3)c2cc1OC
InChIInChI=1S/C22H17F3N2O5S/c1-30-16-7-14-15(8-17(16)31-2)27(11-26-14)19-9-18(20(33-19)21(28)29)32-10-12-5-3-4-6-13(12)22(23,24)25/h3-9,11H,10H2,1-2H3,(H,28,29)
InChIKeyJAMDNXUAYUHJLJ-UHFFFAOYSA-N
XLogP5.40
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(5,6-Bis(methyloxy)-1H-benzimidazol-1-YL)-3-((1-(2-chlorophenyl)ethyl)oxy)-2-thiophenecarboxamide
CID 11957417
GW843682X
CID 9826308
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(6-methoxy-1H-1,3-benzodiazol-1-yl)thiophene-2-carboxamide
CID 25263118
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-{6-[(2S)-2,3-dihydroxypropoxy]-1H-1,3-benzodiazol-1-yl}thiophene-2-carboxamide
CID 25263120
5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-{[2-(trifluoromethoxy)phenyl]methoxy}thiophene-2-carboxamide
CID 9983158
5-(6-methoxy-1H-1,3-benzodiazol-1-yl)-3-{[2-(trifluoromethyl)phenyl]methoxy}thiophene-2-carboxamide
CID 10253033
3-[(2-bromophenyl)methoxy]-5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)thiophene-2-carboxamide
CID 10254917
5-(1H-Benzimidazol-1-yl)-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxamide
CID 10409707
5-[5-(3-hydroxypropoxy)-6-methoxy-1H-1,3-benzodiazol-1-yl]-3-{[2-(trifluoromethyl)phenyl]methoxy}thiophene-2-carbonitrile
CID 11584228
5-{6-methoxy-5-[2-(morpholin-4-yl)ethoxy]-1H-1,3-benzodiazol-1-yl}-3-{[2-(trifluoromethyl)phenyl]methoxy}thiophene-2-carbonitrile
CID 11706720
3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)thiophene-2-carboxamide
CID 11743086
5-[6-(4-Piperidinyloxy)-1H-benzimidazol-1-yl]-3-({(1R)-1-[2-(trifluoromethyl)phenyl]ethyl}oxy)-2-thiophenecarboxamide
CID 16050921

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid?
The IUPAC name of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid (CID 25263111) is 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid is COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)O)s3)c2cc1OC.
What is the InChIKey of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid?
The InChIKey is JAMDNXUAYUHJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O5S/c1-30-16-7-14-15(8-17(16)31-2)27(11-26-14)19-9-18(20(33-19)21(28)29)32-10-12-5-3-4-6-13(12)22(23,24)25/h3-9,11H,10H2,1-2H3,(H,28,29).
What are the key properties of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid?
5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid has a molecular weight of 478.45 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 25263111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).