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

C19H10F4N2O2S — CID 58073793

IUPAC6-methyl-2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccsc4)c(F)c3F)[nH]c2c1
InChIInChI=1S/C19H10F4N2O2S/c1-7-4-9(19(26)27)17-10(5-7)24-18(25-17)12-15(22)13(20)11(14(21)16(12)23)8-2-3-28-6-8/h2-6H,1H3,(H,24,25)(H,26,27)
InChIKeyLZTRVMALDGSOEQ-UHFFFAOYSA-N
MW406.36 g/mol
LogP5.52
Rot. Bonds3

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

6-methyl-2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 58073793) has the molecular formula C19H10F4N2O2S and a molecular weight of 406.36 g/mol. Its IUPAC name is 6-methyl-2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid
PubChem CID58073793
Molecular FormulaC19H10F4N2O2S
Molecular Weight406.36 g/mol
Exact Mass406.04
IUPAC Name6-methyl-2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccsc4)c(F)c3F)[nH]c2c1
InChIInChI=1S/C19H10F4N2O2S/c1-7-4-9(19(26)27)17-10(5-7)24-18(25-17)12-15(22)13(20)11(14(21)16(12)23)8-2-3-28-6-8/h2-6H,1H3,(H,24,25)(H,26,27)
InChIKeyLZTRVMALDGSOEQ-UHFFFAOYSA-N
XLogP5.52
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 55.52
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
US11028054, Example 111
CID 135313634
US11028054, Example 46
CID 146525317
US11028054, Example 25
CID 146525397
US11028054, Example 64
CID 146525450
2-Biphenyl-4-yl-1H-benzoimidazole-4-carboxylic acid
CID 46945388
US11028054, Example 1
CID 135313564
methyl 3-[[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524934
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
methyl 3-[[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524964

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-methyl-2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid (CID 58073793) is 6-methyl-2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccsc4)c(F)c3F)[nH]c2c1.
What is the InChIKey of 6-methyl-2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is LZTRVMALDGSOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F4N2O2S/c1-7-4-9(19(26)27)17-10(5-7)24-18(25-17)12-15(22)13(20)11(14(21)16(12)23)8-2-3-28-6-8/h2-6H,1H3,(H,24,25)(H,26,27).
What are the key properties of 6-methyl-2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
6-methyl-2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 406.36 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).