5-(5-chlorobenzimidazol-1-yl)-3-[1-[3-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylic acid

C22H17ClF2N2O3S — CID 143036645

IUPAC5-(5-chlorobenzimidazol-1-yl)-3-[1-[3-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylic acid
SMILESCC(Oc1cc(-n2cnc3cc(Cl)ccc32)sc1C(=O)O)c1cccc(C(C)(F)F)c1
InChIInChI=1S/C22H17ClF2N2O3S/c1-12(13-4-3-5-14(8-13)22(2,24)25)30-18-10-19(31-20(18)21(28)29)27-11-26-16-9-15(23)6-7-17(16)27/h3-12H,1-2H3,(H,28,29)
InChIKeyXEKKUNNTFVACSL-UHFFFAOYSA-N
MW462.91 g/mol
LogP6.69
Rot. Bonds6

About 5-(5-chlorobenzimidazol-1-yl)-3-[1-[3-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylic acid

5-(5-chlorobenzimidazol-1-yl)-3-[1-[3-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylic acid (PubChem CID 143036645) has the molecular formula C22H17ClF2N2O3S and a molecular weight of 462.91 g/mol. Its IUPAC name is 5-(5-chlorobenzimidazol-1-yl)-3-[1-[3-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(5-chlorobenzimidazol-1-yl)-3-[1-[3-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylic acid
PubChem CID143036645
Molecular FormulaC22H17ClF2N2O3S
Molecular Weight462.91 g/mol
Exact Mass462.06
IUPAC Name5-(5-chlorobenzimidazol-1-yl)-3-[1-[3-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylic acid
SMILESCC(Oc1cc(-n2cnc3cc(Cl)ccc32)sc1C(=O)O)c1cccc(C(C)(F)F)c1
InChIInChI=1S/C22H17ClF2N2O3S/c1-12(13-4-3-5-14(8-13)22(2,24)25)30-18-10-19(31-20(18)21(28)29)27-11-26-16-9-15(23)6-7-17(16)27/h3-12H,1-2H3,(H,28,29)
InChIKeyXEKKUNNTFVACSL-UHFFFAOYSA-N
XLogP6.69
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.91
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid
CID 68715628
5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylic acid
CID 68714753
5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxamide
CID 24831151
methyl 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylate
CID 59855197
methyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate
CID 68569985
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)benzimidazol-1-yl]thiophene-2-carboxylic acid
CID 69273241
tert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate
CID 68569507
5-(6-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylic acid
CID 68714615
5-(benzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(2-piperazin-1-ylethoxy)phenyl]ethoxy]thiophene-2-carboxylic acid
CID 68713170
methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
CID 59821230
2-[[4-[1-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl]-2-pyridinyl]amino]ethyl-methylcarbamic acid
CID 68695862
5-(6-bromobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid
CID 68712281

Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorobenzimidazol-1-yl)-3-[1-[3-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylic acid?
The IUPAC name of 5-(5-chlorobenzimidazol-1-yl)-3-[1-[3-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylic acid (CID 143036645) is 5-(5-chlorobenzimidazol-1-yl)-3-[1-[3-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(5-chlorobenzimidazol-1-yl)-3-[1-[3-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(5-chlorobenzimidazol-1-yl)-3-[1-[3-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylic acid is CC(Oc1cc(-n2cnc3cc(Cl)ccc32)sc1C(=O)O)c1cccc(C(C)(F)F)c1.
What is the InChIKey of 5-(5-chlorobenzimidazol-1-yl)-3-[1-[3-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylic acid?
The InChIKey is XEKKUNNTFVACSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N2O3S/c1-12(13-4-3-5-14(8-13)22(2,24)25)30-18-10-19(31-20(18)21(28)29)27-11-26-16-9-15(23)6-7-17(16)27/h3-12H,1-2H3,(H,28,29).
What are the key properties of 5-(5-chlorobenzimidazol-1-yl)-3-[1-[3-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylic acid?
5-(5-chlorobenzimidazol-1-yl)-3-[1-[3-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylic acid has a molecular weight of 462.91 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorobenzimidazol-1-yl)-3-[1-[3-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 143036645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).