3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one

C23H22ClNO6S — CID 108662800

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (PubChem CID 108662800) has the molecular formula C23H22ClNO6S and a molecular weight of 475.95 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
• PubChem CID: 108662800
• Molecular Formula: C23H22ClNO6S
• Molecular Weight: 475.95 g/mol
• Exact Mass: 475.09
• IUPAC Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
• SMILES: COCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1sccc1C
• InChI: InChI=1S/C23H22ClNO6S/c1-12-5-8-32-22(12)18-17(20(27)23(28)25(18)6-4-7-29-2)19(26)15-10-13-9-14(24)11-16(30-3)21(13)31-15/h5,8-11,18,27H,4,6-7H2,1-3H3
• InChIKey: IXCIOLSFRXMQFV-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.95
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (CID 108662800) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1sccc1C.

What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?

The InChIKey is IXCIOLSFRXMQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO6S/c1-12-5-8-32-22(12)18-17(20(27)23(28)25(18)6-4-7-29-2)19(26)15-10-13-9-14(24)11-16(30-3)21(13)31-15/h5,8-11,18,27H,4,6-7H2,1-3H3.

What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one has a molecular weight of 475.95 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108662800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).