3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one

C18H19NO5S — CID 108662784

About 3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one

3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (PubChem CID 108662784) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
• PubChem CID: 108662784
• Molecular Formula: C18H19NO5S
• Molecular Weight: 361.42 g/mol
• Exact Mass: 361.10
• IUPAC Name: 3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
• SMILES: COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1sccc1C
• InChI: InChI=1S/C18H19NO5S/c1-11-6-10-25-17(11)14-13(15(20)12-5-3-9-24-12)16(21)18(22)19(14)7-4-8-23-2/h3,5-6,9-10,14,21H,4,7-8H2,1-2H3
• InChIKey: MMELAAIFSYLYRP-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.42
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (CID 108662784) is 3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1sccc1C.

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

The InChIKey is MMELAAIFSYLYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-11-6-10-25-17(11)14-13(15(20)12-5-3-9-24-12)16(21)18(22)19(14)7-4-8-23-2/h3,5-6,9-10,14,21H,4,7-8H2,1-2H3.

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

3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one has a molecular weight of 361.42 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108662784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).