2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid

C18H8F4N2O2S — CID 58073850

IUPAC2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4ccsc4)c(F)c3F)nc12
InChIInChI=1S/C18H8F4N2O2S/c19-12-10(7-4-5-27-6-7)13(20)15(22)11(14(12)21)17-23-9-3-1-2-8(18(25)26)16(9)24-17/h1-6H,(H,23,24)(H,25,26)
InChIKeyHVMJBEVVONFMEJ-UHFFFAOYSA-N
MW392.33 g/mol
LogP5.21
Rot. Bonds3

About 2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid

2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 58073850) has the molecular formula C18H8F4N2O2S and a molecular weight of 392.33 g/mol. Its IUPAC name is 2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid
PubChem CID58073850
Molecular FormulaC18H8F4N2O2S
Molecular Weight392.33 g/mol
Exact Mass392.02
IUPAC Name2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4ccsc4)c(F)c3F)nc12
InChIInChI=1S/C18H8F4N2O2S/c19-12-10(7-4-5-27-6-7)13(20)15(22)11(14(12)21)17-23-9-3-1-2-8(18(25)26)16(9)24-17/h1-6H,(H,23,24)(H,25,26)
InChIKeyHVMJBEVVONFMEJ-UHFFFAOYSA-N
XLogP5.21
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.33
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

US11028054, Example 52
CID 135313448
2-Biphenyl-4-yl-1H-benzoimidazole-4-carboxylic acid
CID 46945388
2-Phenylbenzimidazole-4-carboxylic acid
CID 2771802
methyl 3-[[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524948
methyl 3-[[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524950
methyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524960
2-[(7R)-7-tert-butyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-2-yl]-6-fluoro-1H-benzimidazole-4-carboxylic acid
CID 145981852
2-[(7S)-7-tert-butyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-2-yl]-6-fluoro-1H-benzimidazole-4-carboxylic acid
CID 145992009
2-[4-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid
CID 168295181
2-[4-[hydroxy(thiophen-2-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 11163899
6-methyl-2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 46945790
2-(2'-Fluoro[1,1'-biphenyl]-4-yl)-1H-benzimidazole-7-carboxylic acid
CID 46945791

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid (CID 58073850) is 2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4ccsc4)c(F)c3F)nc12.
What is the InChIKey of 2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is HVMJBEVVONFMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F4N2O2S/c19-12-10(7-4-5-27-6-7)13(20)15(22)11(14(12)21)17-23-9-3-1-2-8(18(25)26)16(9)24-17/h1-6H,(H,23,24)(H,25,26).
What are the key properties of 2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 392.33 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).