3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one

C28H24ClNO8S — CID 108701774

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108701774) has the molecular formula C28H24ClNO8S and a molecular weight of 570.02 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 108701774
• Molecular Formula: C28H24ClNO8S
• Molecular Weight: 570.02 g/mol
• Exact Mass: 569.09
• IUPAC Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2Cc2cccs2)cc(OC)c1OC
• InChI: InChI=1S/C28H24ClNO8S/c1-34-19-9-14(10-20(35-2)27(19)37-4)23-22(25(32)28(33)30(23)13-17-6-5-7-39-17)24(31)18-11-15-8-16(29)12-21(36-3)26(15)38-18/h5-12,23,32H,13H2,1-4H3
• InChIKey: NOKLAABVBFQLGB-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 107.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.02
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (CID 108701774) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2Cc2cccs2)cc(OC)c1OC.

What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is NOKLAABVBFQLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO8S/c1-34-19-9-14(10-20(35-2)27(19)37-4)23-22(25(32)28(33)30(23)13-17-6-5-7-39-17)24(31)18-11-15-8-16(29)12-21(36-3)26(15)38-18/h5-12,23,32H,13H2,1-4H3.

What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 570.02 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108701774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).