2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid

C42H37N7O8S2 — CID 123925739

About 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid

2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 123925739) has the molecular formula C42H37N7O8S2 and a molecular weight of 831.93 g/mol. Its IUPAC name is 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
• PubChem CID: 123925739
• Molecular Formula: C42H37N7O8S2
• Molecular Weight: 831.93 g/mol
• Exact Mass: 831.21
• IUPAC Name: 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
• SMILES: CCOc1ccc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)cn1.Cc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2cccnc2)c1C(=O)O
• InChI: InChI=1S/C21H21N5O3S.C21H16N2O5S/c1-13-15(11-23-21(24-13)26-8-3-2-4-9-26)16-12-30-19(17(16)20(28)29)25-18(27)14-6-5-7-22-10-14;1-2-27-17-8-7-13(10-22-17)14-11-29-20(18(14)21(25)26)23-19(24)16-9-12-5-3-4-6-15(12)28-16/h5-7,10-12H,2-4,8-9H2,1H3,(H,25,27)(H,28,29);3-11H,2H2,1H3,(H,23,24)(H,25,26)
• InChIKey: NKQPMKXKNFFXQV-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 209.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.93
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid?

The IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid (CID 123925739) is 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid.

What is the SMILES notation for 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid?

The canonical SMILES for 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid is CCOc1ccc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)cn1.Cc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2cccnc2)c1C(=O)O.

What is the InChIKey of 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid?

The InChIKey is NKQPMKXKNFFXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S.C21H16N2O5S/c1-13-15(11-23-21(24-13)26-8-3-2-4-9-26)16-12-30-19(17(16)20(28)29)25-18(27)14-6-5-7-22-10-14;1-2-27-17-8-7-13(10-22-17)14-11-29-20(18(14)21(25)26)23-19(24)16-9-12-5-3-4-6-15(12)28-16/h5-7,10-12H,2-4,8-9H2,1H3,(H,25,27)(H,28,29);3-11H,2H2,1H3,(H,23,24)(H,25,26).

What are the key properties of 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid?

2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 831.93 g/mol, XLogP of 8.75, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 123925739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).