2-(1-benzofuran-2-carbonylamino)-4-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid

C19H10F3N3O4S — CID 44815685

IUPAC2-(1-benzofuran-2-carbonylamino)-4-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cnc(C(F)(F)F)nc2)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C19H10F3N3O4S/c20-19(21,22)18-23-6-10(7-24-18)11-8-30-16(14(11)17(27)28)25-15(26)13-5-9-3-1-2-4-12(9)29-13/h1-8H,(H,25,26)(H,27,28)
InChIKeyYMVIPMWVARRDPQ-UHFFFAOYSA-N
MW433.37 g/mol
LogP4.92
Rot. Bonds4

About 2-(1-benzofuran-2-carbonylamino)-4-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid

2-(1-benzofuran-2-carbonylamino)-4-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid (PubChem CID 44815685) has the molecular formula C19H10F3N3O4S and a molecular weight of 433.37 g/mol. Its IUPAC name is 2-(1-benzofuran-2-carbonylamino)-4-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-2-carbonylamino)-4-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid
PubChem CID44815685
Molecular FormulaC19H10F3N3O4S
Molecular Weight433.37 g/mol
Exact Mass433.03
IUPAC Name2-(1-benzofuran-2-carbonylamino)-4-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cnc(C(F)(F)F)nc2)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C19H10F3N3O4S/c20-19(21,22)18-23-6-10(7-24-18)11-8-30-16(14(11)17(27)28)25-15(26)13-5-9-3-1-2-4-12(9)29-13/h1-8H,(H,25,26)(H,27,28)
InChIKeyYMVIPMWVARRDPQ-UHFFFAOYSA-N
XLogP4.92
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 54.92
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-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid (CID 44815685) is 2-(1-benzofuran-2-carbonylamino)-4-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-2-carbonylamino)-4-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-2-carbonylamino)-4-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2cnc(C(F)(F)F)nc2)c1C(=O)O)c1cc2ccccc2o1.
What is the InChIKey of 2-(1-benzofuran-2-carbonylamino)-4-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid?
The InChIKey is YMVIPMWVARRDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F3N3O4S/c20-19(21,22)18-23-6-10(7-24-18)11-8-30-16(14(11)17(27)28)25-15(26)13-5-9-3-1-2-4-12(9)29-13/h1-8H,(H,25,26)(H,27,28).
What are the key properties of 2-(1-benzofuran-2-carbonylamino)-4-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid?
2-(1-benzofuran-2-carbonylamino)-4-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid has a molecular weight of 433.37 g/mol, XLogP of 4.92, 4 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-[2-(trifluoromethyl)pyrimidin-5-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 44815685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).