(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C27H27NO6S — CID 108692133

About (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108692133) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108692133
• Molecular Formula: C27H27NO6S
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.16
• IUPAC Name: (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2cccs2)cc1OC
• InChI: InChI=1S/C27H27NO6S/c1-16(2)34-19-8-5-7-18(14-19)25(29)23-24(22-9-6-12-35-22)28(27(31)26(23)30)15-17-10-11-20(32-3)21(13-17)33-4/h5-14,16,24,29H,15H2,1-4H3/b25-23-
• InChIKey: GBMVHKRRJHSCDW-BZZOAKBMSA-N
• XLogP: 5.17
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108692133) is (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2cccs2)cc1OC.

What is the InChIKey of (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is GBMVHKRRJHSCDW-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H27NO6S/c1-16(2)34-19-8-5-7-18(14-19)25(29)23-24(22-9-6-12-35-22)28(27(31)26(23)30)15-17-10-11-20(32-3)21(13-17)33-4/h5-14,16,24,29H,15H2,1-4H3/b25-23-.

What are the key properties of (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 493.58 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108692133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).