4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C22H25NO5S — CID 108586116

About 4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108586116) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is 4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 108586116
• Molecular Formula: C22H25NO5S
• Molecular Weight: 415.51 g/mol
• Exact Mass: 415.15
• IUPAC Name: 4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C22H25NO5S/c1-14(2)28-16-9-7-15(8-10-16)19-18(20(24)17-6-4-13-29-17)21(25)22(26)23(19)11-5-12-27-3/h4,6-10,13-14,19,25H,5,11-12H2,1-3H3
• InChIKey: BBGLGVBFCWBWBI-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.51
LogP ≤ 5	4.15
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 4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 108586116) is 4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(OC(C)C)cc1.

What is the InChIKey of 4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is BBGLGVBFCWBWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-14(2)28-16-9-7-15(8-10-16)19-18(20(24)17-6-4-13-29-17)21(25)22(26)23(19)11-5-12-27-3/h4,6-10,13-14,19,25H,5,11-12H2,1-3H3.

What are the key properties of 4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 415.51 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108586116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).