ethyl 2-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H21N3O7S — CID 4865987

About ethyl 2-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4865987) has the molecular formula C26H21N3O7S and a molecular weight of 519.54 g/mol. Its IUPAC name is ethyl 2-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4865987
• Molecular Formula: C26H21N3O7S
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.11
• IUPAC Name: ethyl 2-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2cccnc2)nc1C
• InChI: InChI=1S/C26H21N3O7S/c1-4-35-25(33)23-13(2)28-26(37-23)29-19(15-8-6-10-27-12-15)18(21(31)24(29)32)20(30)17-11-14-7-5-9-16(34-3)22(14)36-17/h5-12,19,31H,4H2,1-3H3
• InChIKey: TYIJJAUAWVVLTC-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 132.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4865987) is ethyl 2-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2cccnc2)nc1C.

What is the InChIKey of ethyl 2-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is TYIJJAUAWVVLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O7S/c1-4-35-25(33)23-13(2)28-26(37-23)29-19(15-8-6-10-27-12-15)18(21(31)24(29)32)20(30)17-11-14-7-5-9-16(34-3)22(14)36-17/h5-12,19,31H,4H2,1-3H3.

What are the key properties of ethyl 2-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 519.54 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4865987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).