2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid

C22H13F2N3O4S — CID 46186149

IUPAC2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2nc3ccccc3n2C(F)F)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C22H13F2N3O4S/c23-22(24)27-14-7-3-2-6-13(14)25-18(27)12-10-32-20(17(12)21(29)30)26-19(28)16-9-11-5-1-4-8-15(11)31-16/h1-10,22H,(H,26,28)(H,29,30)
InChIKeyMFPIQVXPRONALC-UHFFFAOYSA-N
MW453.43 g/mol
LogP5.86
Rot. Bonds5

About 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid

2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid (PubChem CID 46186149) has the molecular formula C22H13F2N3O4S and a molecular weight of 453.43 g/mol. Its IUPAC name is 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid
PubChem CID46186149
Molecular FormulaC22H13F2N3O4S
Molecular Weight453.43 g/mol
Exact Mass453.06
IUPAC Name2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2nc3ccccc3n2C(F)F)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C22H13F2N3O4S/c23-22(24)27-14-7-3-2-6-13(14)25-18(27)12-10-32-20(17(12)21(29)30)26-19(28)16-9-11-5-1-4-8-15(11)31-16/h1-10,22H,(H,26,28)(H,29,30)
InChIKeyMFPIQVXPRONALC-UHFFFAOYSA-N
XLogP5.86
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.43
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid (CID 46186149) is 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2nc3ccccc3n2C(F)F)c1C(=O)O)c1cc2ccccc2o1.
What is the InChIKey of 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid?
The InChIKey is MFPIQVXPRONALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2N3O4S/c23-22(24)27-14-7-3-2-6-13(14)25-18(27)12-10-32-20(17(12)21(29)30)26-19(28)16-9-11-5-1-4-8-15(11)31-16/h1-10,22H,(H,26,28)(H,29,30).
What are the key properties of 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid?
2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid has a molecular weight of 453.43 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-carbonylamino)-4-[1-(difluoromethyl)benzimidazol-2-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 46186149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).