2-(1-benzofuran-2-carbonylamino)-4-(2,4-dimethylpyrimidin-5-yl)thiophene-3-carboxylic acid

C20H15N3O4S — CID 59225731

IUPAC2-(1-benzofuran-2-carbonylamino)-4-(2,4-dimethylpyrimidin-5-yl)thiophene-3-carboxylic acid
SMILESCc1ncc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)c(C)n1
InChIInChI=1S/C20H15N3O4S/c1-10-13(8-21-11(2)22-10)14-9-28-19(17(14)20(25)26)23-18(24)16-7-12-5-3-4-6-15(12)27-16/h3-9H,1-2H3,(H,23,24)(H,25,26)
InChIKeyFOROEMXUGHQOJM-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.52
Rot. Bonds4

About 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dimethylpyrimidin-5-yl)thiophene-3-carboxylic acid

2-(1-benzofuran-2-carbonylamino)-4-(2,4-dimethylpyrimidin-5-yl)thiophene-3-carboxylic acid (PubChem CID 59225731) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dimethylpyrimidin-5-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-2-carbonylamino)-4-(2,4-dimethylpyrimidin-5-yl)thiophene-3-carboxylic acid
PubChem CID59225731
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name2-(1-benzofuran-2-carbonylamino)-4-(2,4-dimethylpyrimidin-5-yl)thiophene-3-carboxylic acid
SMILESCc1ncc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)c(C)n1
InChIInChI=1S/C20H15N3O4S/c1-10-13(8-21-11(2)22-10)14-9-28-19(17(14)20(25)26)23-18(24)16-7-12-5-3-4-6-15(12)27-16/h3-9H,1-2H3,(H,23,24)(H,25,26)
InChIKeyFOROEMXUGHQOJM-UHFFFAOYSA-N
XLogP4.52
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.52
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-(2,4-dimethylpyrimidin-5-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dimethylpyrimidin-5-yl)thiophene-3-carboxylic acid (CID 59225731) is 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dimethylpyrimidin-5-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dimethylpyrimidin-5-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dimethylpyrimidin-5-yl)thiophene-3-carboxylic acid is Cc1ncc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)c(C)n1.
What is the InChIKey of 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dimethylpyrimidin-5-yl)thiophene-3-carboxylic acid?
The InChIKey is FOROEMXUGHQOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-10-13(8-21-11(2)22-10)14-9-28-19(17(14)20(25)26)23-18(24)16-7-12-5-3-4-6-15(12)27-16/h3-9H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dimethylpyrimidin-5-yl)thiophene-3-carboxylic acid?
2-(1-benzofuran-2-carbonylamino)-4-(2,4-dimethylpyrimidin-5-yl)thiophene-3-carboxylic acid has a molecular weight of 393.42 g/mol, XLogP of 4.52, 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-(2,4-dimethylpyrimidin-5-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 59225731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).